(2-methylpropyl)(pyridin-2-ylmethyl){[4-(pyrimidin-5-yl)phenyl]methyl}amine

• ChemBase编号: 462265
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: N(Cc1ncccc1)(Cc1ccc(c2cncnc2)cc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)Cc1ccc(cc1)c1cncnc1)C
• InChI: InChI=1S/C21H24N4/c1-17(2)13-25(15-21-5-3-4-10-24-21)14-18-6-8-19(9-7-18)20-11-22-16-23-12-20/h3-12,16-17H,13-15H2,1-2H3
• InChIKey: WVWHEHKBMHKMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methylpropyl)(pyridin-2-ylmethyl){[4-(pyrimidin-5-yl)phenyl]methyl}amine
• IUPAC传统名: (2-methylpropyl)(pyridin-2-ylmethyl){[4-(pyrimidin-5-yl)phenyl]methyl}amine
• 别名: 2-methyl-N-(pyridin-2-ylmethyl)-N-(4-pyrimidin-5-ylbenzyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0012153
• LogD (pH = 7.4): 2.7652285
• Log P: 3.4709334
• 摩尔折射率: 102.0789 cm^3
• 极化性: 40.858284 Å^3
• 极化表面积: 41.91 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: 3.14
• LOG S: -2.0
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 7