N-(furan-3-ylmethyl)-4-hydroxy-N-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 755412
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(C(=O)N(Cc2cocc2)C)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1ccccc1)Cc1cocc1
• InChI: InChI=1S/C17H15N3O3/c1-20(10-12-7-8-23-11-12)17(22)14-9-18-15(19-16(14)21)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,18,19,21)
• InChIKey: ONFBLJOHBGFQGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.782281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5496392
• LogD (pH = 7.4): 3.5494676
• Log P: 3.5496428
• 摩尔折射率: 96.4256 cm^3
• 极化性: 32.404167 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.71
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4