4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 333270
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCc1cnccc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCc1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C21H20N6/c1-15-20(16(2)27(26-15)18-8-4-3-5-9-18)19-10-12-23-21(25-19)24-14-17-7-6-11-22-13-17/h3-13H,14H2,1-2H3,(H,23,24,25)
• InChIKey: LNCVDOAIIPMMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(3-pyridinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.461634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0828688
• LogD (pH = 7.4): 3.1568804
• Log P: 3.157926
• 摩尔折射率: 108.1849 cm^3
• 极化性: 41.822636 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.84
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5