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

• ChemBase编号: 639088
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cnc(nc1)c1cccnc1)C
• InChI: InChI=1S/C19H22N6O/c1-4-8-25-14(3)17(13(2)24-25)12-23-19(26)16-10-21-18(22-11-16)15-6-5-7-20-9-15/h5-7,9-11H,4,8,12H2,1-3H3,(H,23,26)
• InChIKey: SNKVVTFZNOXERK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4361143
• LogD (pH = 7.4): 1.446237
• Log P: 1.4463683
• 摩尔折射率: 122.4814 cm^3
• 极化性: 37.966637 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.13
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6