N-methyl-4-(4-methylphenyl)-N-(1H-pyrazol-3-ylmethyl)-5-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 761494
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cnccc1)N(Cc1n[nH]cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cccnc1)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C21H20N6/c1-15-5-7-16(8-6-15)20-19(17-4-3-10-22-12-17)13-23-21(25-20)27(2)14-18-9-11-24-26-18/h3-13H,14H2,1-2H3,(H,24,26)
• InChIKey: HIADAIMAMHPWIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenyl)-N-(1H-pyrazol-3-ylmethyl)-5-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(4-methylphenyl)-N-(1H-pyrazol-3-ylmethyl)-5-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-methyl-4-(4-methylphenyl)-N-(1H-pyrazol-3-ylmethyl)-5-pyridin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.185435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8798258
• LogD (pH = 7.4): 3.9221737
• Log P: 3.9227443
• 摩尔折射率: 107.6594 cm^3
• 极化性: 42.608047 Å^3
• 极化表面积: 70.59 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: 2.97
• LOG S: -4.34
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5