N,N-dimethyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide

• ChemBase编号: 723029
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(c2c3c(nc(c2)NCc2cnccc2)[nH]cc3)nccc1)C(=O)N(C)C
• Canonical SMILES: O=C(c1cccnc1c1cc(NCc2cccnc2)nc2c1cc[nH]2)N(C)C
• InChI: InChI=1S/C21H20N6O/c1-27(2)21(28)16-6-4-9-23-19(16)17-11-18(26-20-15(17)7-10-24-20)25-13-14-5-3-8-22-12-14/h3-12H,13H2,1-2H3,(H2,24,25,26)
• InChIKey: WEHDAMYZHJYBSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.827733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.76689
• LogD (pH = 7.4): 1.9072586
• Log P: 1.9092295
• 摩尔折射率: 109.3823 cm^3
• 极化性: 42.237083 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.04
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5