1,3,5-trimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 349506
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)c(nn(c1C)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H22N6O/c1-11-16(10-21-18(22-11)15-6-8-20-9-7-15)12(2)23-19(26)17-13(3)24-25(5)14(17)4/h6-10,12H,1-5H3,(H,23,26)
• InChIKey: QTVDRHHBPFCWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1,3,5-trimethyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazole-4-carboxamide
• 别名: 1,3,5-trimethyl-N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.848571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2113805
• LogD (pH = 7.4): 1.2145568
• Log P: 1.2145977
• 摩尔折射率: 122.2191 cm^3
• 极化性: 37.888596 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.36
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4