methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 601115
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1(nccc1)c1ccc(CN(Cc2cnc(nc2)c2ncccc2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)n1cccn1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H20N6/c1-26(15-17-6-8-19(9-7-17)27-12-4-11-25-27)16-18-13-23-21(24-14-18)20-5-2-3-10-22-20/h2-14H,15-16H2,1H3
• InChIKey: HCYHALCTKFDJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl({[4-(pyrazol-1-yl)phenyl]methyl}){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-[4-(1H-pyrazol-1-yl)phenyl]-N-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0525266
• LogD (pH = 7.4): 2.752149
• Log P: 3.203533
• 摩尔折射率: 117.1215 cm^3
• 极化性: 41.690548 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.15
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6