2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-5-methylpyrimidin-4-amine

• ChemBase编号: 553858
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(c2c(c3nc(c(cn3)C)N)ccc(c2)C)nc(cc1C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(cc1C)C)c1ncc(c(n1)N)C
• InChI: InChI=1S/C17H19N5/c1-10-5-6-14(17-19-9-11(2)16(18)20-17)15(7-10)22-13(4)8-12(3)21-22/h5-9H,1-4H3,(H2,18,19,20)
• InChIKey: MXXOCZSBXZWVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]-5-methylpyrimidin-4-amine
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]-5-methyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3951116
• LogD (pH = 7.4): 3.5916896
• Log P: 3.594894
• 摩尔折射率: 101.3326 cm^3
• 极化性: 34.106384 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.33
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2