6-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 736818
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(C(=O)N)cnc(N(CCN2CCCC2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N)CCN1CCCC1
• InChI: InChI=1S/C13H20N4O/c1-16(8-9-17-6-2-3-7-17)12-5-4-11(10-15-12)13(14)18/h4-5,10H,2-3,6-9H2,1H3,(H2,14,18)
• InChIKey: QJICWGHUCKBMOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: 6-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}pyridine-3-carboxamide
• 别名: 6-{methyl[2-(1-pyrrolidinyl)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.160486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.40776
• LogD (pH = 7.4): -0.7556342
• Log P: 0.73315704
• 摩尔折射率: 73.2817 cm^3
• 极化性: 27.092087 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.21
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5