2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
Thuốc Gốc
Small Molecule
CTHH: C18H24N6O
PTK: 340.4228
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
340.4228
Monoisotopic mass
340.20115942
InChI
InChI=1S/C18H24N6O/c1-11-5-4-6-12(9-11)22-17-13(16(20)25)10-21-18(24-17)23-15-8-3-2-7-14(15)19/h4-6,9-10,14-15H,2-3,7-8,19H2,1H3,(H2,20,25)(H2,21,22,23,24)/t14-,15+/m0/s1
InChI Key
InChIKey=NZNTWOVDIXCHHS-LSDHHAIUSA-N
IUPAC Name
2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
Traditional IUPAC Name
2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]pyrimidine-5-carboxamide
SMILES
[H][C@]1(N)CCCC[C@@]1([H])NC1=NC(NC2=CC=CC(C)=C2)=C(C=N1)C(N)=O
Độ hòa tan
4.10e-02 g/l
logP
3.52
logS
-3.9
pKa (strongest acidic)
13.32
pKa (Strongest Basic)
9.91
PSA
118.95 Å2
Refractivity
99.81 m3·mol-1
Polarizability
37.43 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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