N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)
Thuốc Gốc
Small Molecule
CTHH: C24H30FN7O
PTK: 451.5397
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
451.5397
Monoisotopic mass
451.249586822
InChI
InChI=1S/C24H30FN7O/c1-15(2)32-16(3)26-13-21(32)22-20(25)12-27-24(29-22)28-18-8-6-17(7-9-18)23(33)31-11-10-19(14-31)30(4)5/h6-9,12-13,15,19H,10-11,14H2,1-5H3,(H,27,28,29)/t19-/m0/s1
InChI Key
InChIKey=BACSZMCLZIDTIO-IBGZPJMESA-N
IUPAC Name
N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-amine
Traditional IUPAC Name
N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-amine
SMILES
[H][C@@]1(CCN(C1)C(=O)C1=CC=C(NC2=NC(C3=CN=C(C)N3C(C)C)=C(F)C=N2)C=C1)N(C)C
Độ hòa tan
9.62e-02 g/l
logP
2.53
logS
-3.7
pKa (strongest acidic)
12.76
pKa (Strongest Basic)
8.81
PSA
79.18 Å2
Refractivity
126.93 m3·mol-1
Polarizability
50.13 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
1
Physiological Charge
1
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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