{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine

• ChemBase编号: 826665
• 分子式: C24H28N4
• 平均质量: 372.50592
• 单一同位素质量: 372.23139692
• SMILES: c1(ncc(cn1)CNCc1cc(CN2CCCC2)ccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C24H28N4/c1-19-6-4-9-23(12-19)24-26-16-22(17-27-24)15-25-14-20-7-5-8-21(13-20)18-28-10-2-3-11-28/h4-9,12-13,16-17,25H,2-3,10-11,14-15,18H2,1H3
• InChIKey: NDFSGGCXARTHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}({[3-(pyrrolidin-1-ylmethyl)phenyl]methyl})amine
• 别名: 1-[2-(3-methylphenyl)pyrimidin-5-yl]-N-[3-(pyrrolidin-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3029696
• LogD (pH = 7.4): 1.9329238
• Log P: 4.4547896
• 摩尔折射率: 127.1189 cm^3
• 极化性: 45.474487 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.71
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7