[(2-ethylpyrimidin-4-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 843715
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: n1c(nccc1CN(Cc1c(CN2CCCC2)cccc1)C)CC
• Canonical SMILES: CCc1nccc(n1)CN(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C20H28N4/c1-3-20-21-11-10-19(22-20)16-23(2)14-17-8-4-5-9-18(17)15-24-12-6-7-13-24/h4-5,8-11H,3,6-7,12-16H2,1-2H3
• InChIKey: DAPVRYWSGLSULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl){[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}amine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0356476
• LogD (pH = 7.4): 1.3842583
• Log P: 3.3276794
• 摩尔折射率: 100.6904 cm^3
• 极化性: 38.824825 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 2.25
• LOG S: -2.48
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7