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

• ChemBase编号: 682184
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: Cc1ccc(c(n1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)C(=O)N
• InChI: InChI=1S/C20H18N6O/c1-12-4-5-15(19(21)27)18(25-12)16-9-17(26-20-14(16)6-8-23-20)24-11-13-3-2-7-22-10-13/h2-10H,11H2,1H3,(H2,21,27)(H2,23,24,26)
• InChIKey: IZNQCFRKPRIITR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286574
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4436723
• LogD (pH = 7.4): 1.5911695
• Log P: 1.5932475
• 摩尔折射率: 104.1804 cm^3
• 极化性: 40.314037 Å^3
• 极化表面积: 109.58 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: 3
• Log P: 1.22
• LOG S: -1.55
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5