2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 377237
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(C(=O)N)ccc(n1)C)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CN(CCNc1cc(c2nc(C)ccc2C(=O)N)c2c(n1)[nH]cc2)C
• InChI: InChI=1S/C18H22N6O/c1-11-4-5-13(17(19)25)16(22-11)14-10-15(20-8-9-24(2)3)23-18-12(14)6-7-21-18/h4-7,10H,8-9H2,1-3H3,(H2,19,25)(H2,20,21,23)
• InChIKey: ZPBABPFLJZPTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-methylpyridine-3-carboxamide
• 别名: 2-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.286929
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9946083
• LogD (pH = 7.4): -0.30274758
• Log P: 1.1050913
• 摩尔折射率: 99.7438 cm^3
• 极化性: 38.673973 Å^3
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.55
• 极化表面积: 99.93 Å^2
• 可自由旋转的化学键: 6