N-(furan-3-ylmethyl)-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 540608
• 分子式: C15H12N4O3
• 平均质量: 296.28078
• 单一同位素质量: 296.09094026
• SMILES: n1c(c(C(=O)NCc2cocc2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NCc1cocc1
• InChI: InChI=1S/C15H12N4O3/c20-14(18-7-10-4-6-22-9-10)11-8-17-13(19-15(11)21)12-3-1-2-5-16-12/h1-6,8-9H,7H2,(H,18,20)(H,17,19,21)
• InChIKey: JPCPDFIDMDOOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-(3-furylmethyl)-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.615616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.467366
• LogD (pH = 7.4): 2.467145
• Log P: 2.4674017
• 摩尔折射率: 89.0 cm^3
• 极化性: 29.704391 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.62
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4