2-amino-N-[(5-methylfuran-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 422456
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCc1oc(cc1)C
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C17H16N4O2/c1-11-7-8-13(23-11)9-19-16(22)14-10-20-17(18)21-15(14)12-5-3-2-4-6-12/h2-8,10H,9H2,1H3,(H,19,22)(H2,18,20,21)
• InChIKey: YPLNDRJFHKFWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(5-methylfuran-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[(5-methylfuran-2-yl)methyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[(5-methyl-2-furyl)methyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.4
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.9900147
• LogD (pH = 7.4): 1.9912528
• Log P: 1.9912686
• 摩尔折射率: 88.2612 cm^3
• 极化性: 33.526474 Å^3
• 极化表面积: 94.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.338045
• 质子受体: 4