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

• ChemBase编号: 317025
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: C(=O)(c1cnc(C#N)cc1)NCC1CN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C20H19N5O/c21-9-15-2-1-3-16(8-15)13-25-7-6-17(14-25)11-24-20(26)18-4-5-19(10-22)23-12-18/h1-5,8,12,17H,6-7,11,13-14H2,(H,24,26)
• InChIKey: UTOVIRLFOKLOSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.616461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.043746
• LogD (pH = 7.4): 0.7225774
• Log P: 1.7368006
• 摩尔折射率: 99.1293 cm^3
• 极化性: 37.36869 Å^3
• 极化表面积: 92.81 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.09
• 极化表面积: 92.81 Å^2
• 可自由旋转的化学键: 5