N-(2,3-dihydroxypropyl)-N-methyl-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 718556
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: C(=O)(c1c(ncnc1)CCC)N(CC(O)CO)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(CC(CO)O)C
• InChI: InChI=1S/C12H19N3O3/c1-3-4-11-10(5-13-8-14-11)12(18)15(2)6-9(17)7-16/h5,8-9,16-17H,3-4,6-7H2,1-2H3
• InChIKey: VARUDLSECMEXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-N-methyl-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-N-methyl-4-propylpyrimidine-5-carboxamide
• 别名: N-(2,3-dihydroxypropyl)-N-methyl-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.98259
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.69625044
• LogD (pH = 7.4): -0.6962347
• Log P: -0.6962344
• 摩尔折射率: 67.6683 cm^3
• 极化性: 25.48878 Å^3
• 极化表面积: 86.55 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: 2
• Log P: -1.3
• LOG S: -1.25
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6