(2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2H-1,4-BENZOXA
Thuốc Gốc
Small Molecule
CTHH: C24H25F2N5O3
PTK: 469.4838
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
469.4838
Monoisotopic mass
469.192546101
InChI
InChI=1S/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)/t21-/m0/s1
InChI Key
InChIKey=KHZQOXQOUCGGGA-NRFANRHFSA-N
IUPAC Name
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
Traditional IUPAC Name
(2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-(3,5-difluorophenyl)-4-(3-methoxypropyl)-2H-1,4-benzoxazin-3-one
SMILES
[H][C@]1(OC2=C(C=C(C=C2)C2=C(N)N=C(N)N=C2CC)N(CCCOC)C1=O)C1=CC(F)=CC(F)=C1
Độ hòa tan
1.76e-02 g/l
logP
3.02
logS
-4.4
pKa (strongest acidic)
17.25
pKa (Strongest Basic)
7.77
PSA
116.59 Å2
Refractivity
125.32 m3·mol-1
Polarizability
47.13 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
7
H Bond Donor Count
2
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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