6-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase编号: 594796
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(N2CCN(CCC2)C)c(CNC(=O)c2nc(ccc2)C)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNC(=O)c1cccc(n1)C
• InChI: InChI=1S/C19H25N5O/c1-15-6-3-8-17(22-15)19(25)21-14-16-7-4-9-20-18(16)24-11-5-10-23(2)12-13-24/h3-4,6-9H,5,10-14H2,1-2H3,(H,21,25)
• InChIKey: ZHDMOMWZJSAFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 6-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}pyridine-2-carboxamide
• 别名: 6-methyl-N-{[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.608002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4544336
• LogD (pH = 7.4): 0.39783034
• Log P: 1.4634917
• 摩尔折射率: 100.209 cm^3
• 极化性: 37.552586 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4