N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 775485
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(oc(cc1)CNC(=O)c1cnc(nc1)c1cnccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H15N5O3/c1-18-17(24)14-5-4-13(25-14)10-22-16(23)12-8-20-15(21-9-12)11-3-2-6-19-7-11/h2-9H,10H2,1H3,(H,18,24)(H,22,23)
• InChIKey: WMPHYMFACWBNES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.790307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16044141
• LogD (pH = 7.4): -0.15222888
• Log P: -0.1521213
• 摩尔折射率: 100.8077 cm^3
• 极化性: 33.782143 Å^3
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.86
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 5