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

• ChemBase编号: 730490
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(C(=O)N(CC)C)cc1)NCCO
• Canonical SMILES: OCCNc1cc(c2ccc(cn2)C(=O)N(CC)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H21N5O2/c1-3-23(2)18(25)12-4-5-15(21-11-12)14-10-16(19-8-9-24)22-17-13(14)6-7-20-17/h4-7,10-11,24H,3,8-9H2,1-2H3,(H2,19,20,22)
• InChIKey: OVCTWFYYBBKNFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.769061
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9367813
• LogD (pH = 7.4): 1.0671725
• Log P: 1.0691347
• 摩尔折射率: 97.9675 cm^3
• 极化性: 37.827343 Å^3
• 极化表面积: 94.14 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: 0.04
• LOG S: -3.02
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6