N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 837077
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cnc(nc1)c1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C17H17ClN6O/c1-11-15(18)12(2)24(23-11)8-7-20-17(25)13-9-21-16(22-10-13)14-5-3-4-6-19-14/h3-6,9-10H,7-8H2,1-2H3,(H,20,25)
• InChIKey: SYNDGBNQFGEKQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.966443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.622992
• LogD (pH = 7.4): 1.6235548
• Log P: 1.6235632
• 摩尔折射率: 117.118 cm^3
• 极化性: 36.29874 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5