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

• ChemBase编号: 682452
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CC2)c(ccc(c1)C)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)NCC1CCN(C1)Cc1ccccn1)C
• InChI: InChI=1S/C20H26N4O/c1-15-6-7-19(21-2)18(11-15)20(25)23-12-16-8-10-24(13-16)14-17-5-3-4-9-22-17/h3-7,9,11,16,21H,8,10,12-14H2,1-2H3,(H,23,25)
• InChIKey: QJWWSFUNGIBZLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(methylamino)-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 5-methyl-2-(methylamino)-N-{[1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 5-methyl-2-(methylamino)-N-{[1-(pyridin-2-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): 0.19715142
• LogD (pH = 7.4): 1.896725
• Log P: 2.356429
• 摩尔折射率: 102.7709 cm^3
• 极化性: 38.449905 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