5-methyl-2-(methylamino)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 715109
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCC2CN(Cc3ccncc3)CC2)c(ccc(c1)C)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)NCC1CCN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C20H26N4O/c1-15-3-4-19(21-2)18(11-15)20(25)23-12-17-7-10-24(14-17)13-16-5-8-22-9-6-16/h3-6,8-9,11,17,21H,7,10,12-14H2,1-2H3,(H,23,25)
• InChIKey: CJOHTQDHXXBXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(methylamino)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 5-methyl-2-(methylamino)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 5-methyl-2-(methylamino)-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.421822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6371924
• LogD (pH = 7.4): 1.1103666
• Log P: 2.2749574
• 摩尔折射率: 103.2931 cm^3
• 极化性: 38.448795 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: 2.19
• LOG S: -2.24
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6