4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 325774
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(C(=O)NCc2cnccc2)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCc1cccnc1
• InChI: InChI=1S/C14H16N4O/c1-2-4-13-12(9-16-10-18-13)14(19)17-8-11-5-3-6-15-7-11/h3,5-7,9-10H,2,4,8H2,1H3,(H,17,19)
• InChIKey: JTAHRWKWHPCHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-propyl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8347825
• LogD (pH = 7.4): 0.90631264
• Log P: 0.9073272
• 摩尔折射率: 72.9725 cm^3
• 极化性: 27.358665 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.6
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5