4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 782321
• 分子式: C16H16ClN5
• 平均质量: 313.78474
• 单一同位素质量: 313.10942322
• SMILES: n1(c2c(c3nc(nc(c3)C)N)ccc(c2)Cl)nc(cc1C)C
• Canonical SMILES: Clc1ccc(c(c1)n1nc(cc1C)C)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H16ClN5/c1-9-7-14(20-16(18)19-9)13-5-4-12(17)8-15(13)22-11(3)6-10(2)21-22/h4-8H,1-3H3,(H2,18,19,20)
• InChIKey: YORCTMRHJYLOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-chloro-2-(3,5-dimethylpyrazol-1-yl)phenyl]-6-methylpyrimidin-2-amine
• 别名: 4-[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.68073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0288146
• LogD (pH = 7.4): 3.0840845
• Log P: 3.084836
• 摩尔折射率: 89.6321 cm^3
• 极化性: 34.865765 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: 3.85
• LOG S: -4.78
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2