6-cyano-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 553097
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: C(=O)(c1cnc(C#N)cc1)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)C#N)CCN1CCCC1
• InChI: InChI=1S/C15H20N4O/c1-2-19(10-9-18-7-3-4-8-18)15(20)13-5-6-14(11-16)17-12-13/h5-6,12H,2-4,7-10H2,1H3
• InChIKey: FPHXHHUPGFUPRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-ethyl-N-[2-(pyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-cyano-N-ethyl-N-(2-pyrrolidin-1-ylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7178494
• LogD (pH = 7.4): 0.046787597
• Log P: 1.0767623
• 摩尔折射率: 78.4312 cm^3
• 极化性: 29.6318 Å^3
• 极化表面积: 60.23 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.01
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5