4-hydroxy-2-methyl-N-[3-(propan-2-yloxy)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 765815
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)c1cnc(nc1O)C)C
• InChI: InChI=1S/C12H19N3O3/c1-8(2)18-6-4-5-13-11(16)10-7-14-9(3)15-12(10)17/h7-8H,4-6H2,1-3H3,(H,13,16)(H,14,15,17)
• InChIKey: KMNNDCWXZWRLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[3-(propan-2-yloxy)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(3-isopropoxypropyl)-2-methylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(3-isopropoxypropyl)-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.9480915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2791694
• LogD (pH = 7.4): 1.2790555
• Log P: 1.2791749
• 摩尔折射率: 68.6925 cm^3
• 极化性: 25.548742 Å^3
• 极化表面积: 84.34 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: 0.52
• LOG S: -1.49
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6