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

• ChemBase编号: 821785
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: c12c(ccn1C)c(c1cc(C(=O)NC)ccn1)ccn2
• Canonical SMILES: CNC(=O)c1ccnc(c1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H14N4O/c1-16-15(20)10-3-6-17-13(9-10)11-4-7-18-14-12(11)5-8-19(14)2/h3-9H,1-2H3,(H,16,20)
• InChIKey: RFAFCGVEGBMXPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.334386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3314836
• LogD (pH = 7.4): 1.3351462
• Log P: 1.3351932
• 摩尔折射率: 76.4193 cm^3
• 极化性: 30.48469 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.52
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2