N-(furan-3-ylmethyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 496195
• 分子式: C12H13N3O3
• 平均质量: 247.24992
• 单一同位素质量: 247.09569129
• SMILES: c1(C(=O)N(Cc2cocc2)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C12H13N3O3/c1-8-13-5-10(11(16)14-8)12(17)15(2)6-9-3-4-18-7-9/h3-5,7H,6H2,1-2H3,(H,13,14,16)
• InChIKey: HUBPREDTBRLIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• 别名: N-(3-furylmethyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.939553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7062976
• LogD (pH = 7.4): 1.7061812
• Log P: 1.7063031
• 摩尔折射率: 65.6389 cm^3
• 极化性: 23.966585 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -1.96
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3