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

• ChemBase编号: 720980
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1(ncc(c1)CN(Cc1cnc(nc1)c1ncccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H20N6/c1-26(15-18-13-25-27(16-18)19-7-3-2-4-8-19)14-17-11-23-21(24-12-17)20-9-5-6-10-22-20/h2-13,16H,14-15H2,1H3
• InChIKey: ITZNCJWQFLEJFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-phenylpyrazol-4-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)-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): 1.8436354
• LogD (pH = 7.4): 3.097313
• Log P: 3.203533
• 摩尔折射率: 117.1215 cm^3
• 极化性: 41.69112 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