4-hydroxy-N-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 560498
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: n1c(c(C(=O)NCc2oc(cc2)C)cnc1c1cnccc1)O
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C16H14N4O3/c1-10-4-5-12(23-10)8-19-15(21)13-9-18-14(20-16(13)22)11-3-2-6-17-7-11/h2-7,9H,8H2,1H3,(H,19,21)(H,18,20,22)
• InChIKey: OUISSAHGMBBYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(5-methyl-2-furyl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.74125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1044595
• LogD (pH = 7.4): 2.1121464
• Log P: 2.1124413
• 摩尔折射率: 94.3992 cm^3
• 极化性: 31.45879 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: 1.93
• LOG S: -3.11
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 4