N,N-dimethyl-5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 377042
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2cnc(N(C)C)cc2)CCC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H25N5/c1-23(2)19-11-10-15(13-21-19)14-25-12-6-9-18(25)20-22-16-7-4-5-8-17(16)24(20)3/h4-5,7-8,10-11,13,18H,6,9,12,14H2,1-3H3
• InChIKey: LALFCZFGZRVVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[2-(1-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4804107
• LogD (pH = 7.4): 3.0568197
• Log P: 3.324799
• 摩尔折射率: 102.219 cm^3
• 极化性: 39.97048 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.05
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4