N-[4-Methyl-3-[[4-(3-Pyridinyl)-2-Pyrimidinyl]Amino]Phenyl]-3-Pyridinecarboxamide
Thuốc Gốc
Small Molecule
CTHH: C22H18N6O
PTK: 382.4179
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
382.4179
Monoisotopic mass
382.154209228
InChI
InChI=1S/C22H18N6O/c1-15-6-7-18(26-21(29)17-5-3-10-24-14-17)12-20(15)28-22-25-11-8-19(27-22)16-4-2-9-23-13-16/h2-14H,1H3,(H,26,29)(H,25,27,28)
InChI Key
InChIKey=YWQVBESSYLICRX-UHFFFAOYSA-N
IUPAC Name
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide
Traditional IUPAC Name
N-(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)pyridine-3-carboxamide
SMILES
CC1=CC=C(NC(=O)C2=CC=CN=C2)C=C1NC1=NC=CC(=N1)C1=CC=CN=C1
Độ hòa tan
8.73e-03 g/l
logP
3.37
logS
-4.6
pKa (strongest acidic)
12.01
pKa (Strongest Basic)
4.34
PSA
92.69 Å2
Refractivity
112.18 m3·mol-1
Polarizability
40.66 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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