4-(2,6-dimethylpyridin-3-yl)-2-(1H-pyrazol-3-yl)pyrimidine

• ChemBase编号: 407201
• 分子式: C14H13N5
• 平均质量: 251.28652
• 单一同位素质量: 251.11709544
• SMILES: c1(c2nc(c3c(nc(cc3)C)C)ccn2)n[nH]cc1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)c1n[nH]cc1
• InChI: InChI=1S/C14H13N5/c1-9-3-4-11(10(2)17-9)12-5-7-15-14(18-12)13-6-8-16-19-13/h3-8H,1-2H3,(H,16,19)
• InChIKey: CZLHQHBVSXBAKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-(1H-pyrazol-3-yl)pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-(1H-pyrazol-3-yl)pyrimidine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-2-(1H-pyrazol-3-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 11.128071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8158139
• LogD (pH = 7.4): 2.292561
• Log P: 2.3040714
• 摩尔折射率: 83.2391 cm^3
• 极化性: 29.253448 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.4
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2