4-hydroxy-N,N-bis(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 842421
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: c1(C(=O)N(CCOC)CCOC)c(nc(nc1)C)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)C)CCOC
• InChI: InChI=1S/C12H19N3O4/c1-9-13-8-10(11(16)14-9)12(17)15(4-6-18-2)5-7-19-3/h8H,4-7H2,1-3H3,(H,13,14,16)
• InChIKey: OOAMUBPBCJFCLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,N-bis(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N,N-bis(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N,N-bis(2-methoxyethyl)-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.936905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5623565
• LogD (pH = 7.4): 0.56223917
• Log P: 0.56236196
• 摩尔折射率: 70.5999 cm^3
• 极化性: 26.287611 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.35
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7