6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-amine

• ChemBase编号: 534552
• 分子式: C14H13N5
• 平均质量: 251.28652
• 单一同位素质量: 251.11709544
• SMILES: c1(c(n2nccc2)cc(cc1)C)c1cc(ncn1)N
• Canonical SMILES: Cc1ccc(c(c1)n1cccn1)c1ncnc(c1)N
• InChI: InChI=1S/C14H13N5/c1-10-3-4-11(12-8-14(15)17-9-16-12)13(7-10)19-6-2-5-18-19/h2-9H,1H3,(H2,15,16,17)
• InChIKey: RLOGKEJDMIZKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-amine
• IUPAC传统名: 6-[4-methyl-2-(pyrazol-1-yl)phenyl]pyrimidin-4-amine
• 别名: 6-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3722029
• LogD (pH = 7.4): 2.4465454
• Log P: 2.4475827
• 摩尔折射率: 75.9033 cm^3
• 极化性: 29.50709 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: 1.94
• LOG S: -2.69
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2