N-ethyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carboxamide

• ChemBase编号: 534307
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: c12c(ccn1C)c(c1cc(C(=O)NCC)ccn1)ccn2
• Canonical SMILES: CCNC(=O)c1ccnc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C16H16N4O/c1-3-17-16(21)11-4-7-18-14(10-11)12-5-8-19-15-13(12)6-9-20(15)2/h4-10H,3H2,1-2H3,(H,17,21)
• InChIKey: HNAOJEWGMKOPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridine-4-carboxamide
• 别名: N-ethyl-2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.427168
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6882979
• LogD (pH = 7.4): 1.6919541
• Log P: 1.6920011
• 摩尔折射率: 81.1679 cm^3
• 极化性: 32.330257 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.07
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3