2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 449603
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(C(=O)NCCC2N(CCC2)C)c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C14H22N4O/c1-15-13-12(6-3-8-16-13)14(19)17-9-7-11-5-4-10-18(11)2/h3,6,8,11H,4-5,7,9-10H2,1-2H3,(H,15,16)(H,17,19)
• InChIKey: SSFDHECXPZHEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-(methylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.2625475
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4353862
• LogD (pH = 7.4): -0.8138732
• Log P: 1.0912942
• 摩尔折射率: 78.4792 cm^3
• 极化性: 28.934162 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.26
• LOG S: -3.04
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5