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

• ChemBase编号: 726455
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c(n(nc1)C)C)CN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H20N6/c1-13-15(10-21-23(13)3)12-22(2)11-14-8-19-17(20-9-14)16-6-4-5-7-18-16/h4-10H,11-12H2,1-3H3
• InChIKey: LVOIMKJWGDHWTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.20668828
• LogD (pH = 7.4): 1.5655291
• Log P: 1.7084819
• 摩尔折射率: 112.8129 cm^3
• 极化性: 34.90337 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.53
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5