2-amino-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 328716
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1nn(c3c1cc(cc3)C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nn(c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H21N7O/c1-4-26-17-14(23-19(26)20)8-12(9-21-17)18(27)22-10-15-13-7-11(2)5-6-16(13)25(3)24-15/h5-9H,4,10H2,1-3H3,(H2,20,23)(H,22,27)
• InChIKey: QOADOSZCUVVYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[(1,5-dimethylindazol-3-yl)methyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.163549
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6498628
• LogD (pH = 7.4): 1.6850532
• Log P: 1.6855224
• 摩尔折射率: 114.921 cm^3
• 极化性: 39.928467 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -4.79
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 4