2-(methylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 406083
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cc(ncc1)NC)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O/c1-15-5-3-4-6-18(15)17-8-11-24(14-17)12-10-23-20(25)16-7-9-22-19(13-16)21-2/h3-7,9,13,17H,8,10-12,14H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: NPHRRMVVPWLZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.321917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5809542
• LogD (pH = 7.4): 1.2486058
• Log P: 2.3337655
• 摩尔折射率: 103.5514 cm^3
• 极化性: 38.374798 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.73
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6