N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide

• ChemBase编号: 429266
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(c1cnc(cc1)C)NCC1CN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)CNC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H22N4O/c1-15-6-7-18(12-22-15)20(25)23-11-16-8-9-24(13-16)14-19-5-3-2-4-17(19)10-21/h2-7,12,16H,8-9,11,13-14H2,1H3,(H,23,25)
• InChIKey: BMVRHPDIZCSZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-3-carboxamide
• 别名: N-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.148267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58439255
• LogD (pH = 7.4): 1.1480026
• Log P: 1.6262242
• 摩尔折射率: 98.3712 cm^3
• 极化性: 37.297424 Å^3
• 极化表面积: 69.02 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: 1
• Log P: 1.76
• LOG S: -3.41
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5