N-[(5-methylfuran-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 632016
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(ncc(C(=O)NCc2oc(cc2)C)cn1)Nc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H16N4O2/c1-12-7-8-15(23-12)11-18-16(22)13-9-19-17(20-10-13)21-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: ZKQQPIVTUBHVDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(5-methyl-2-furyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.71583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2270393
• LogD (pH = 7.4): 2.2270427
• Log P: 2.2270446
• 摩尔折射率: 87.2828 cm^3
• 极化性: 32.17958 Å^3
• 极化表面积: 80.05 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: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.39
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5