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

• ChemBase编号: 456955
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C15H15N5/c1-10-14(13-8-9-17-15(16)18-13)11(2)20(19-10)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,16,17,18)
• InChIKey: HWPQMIRHBXNXRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.4389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3453648
• LogD (pH = 7.4): 2.34937
• Log P: 2.3494213
• 摩尔折射率: 80.2358 cm^3
• 极化性: 31.279396 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: 1.97
• LOG S: -2.82
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2