2-amino-N-(1,3-dihydroxypropan-2-yl)-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 423354
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: c1(C(=O)NC(CO)CO)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: OCC(NC(=O)c1cnc(nc1c1ccccc1)N)CO
• InChI: InChI=1S/C14H16N4O3/c15-14-16-6-11(13(21)17-10(7-19)8-20)12(18-14)9-4-2-1-3-5-9/h1-6,10,19-20H,7-8H2,(H,17,21)(H2,15,16,18)
• InChIKey: HWFBASLJQYWUSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(1,3-dihydroxypropan-2-yl)-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(1,3-dihydroxypropan-2-yl)-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.344105
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.3147025
• LogD (pH = 7.4): -0.31346524
• Log P: -0.31344938
• 摩尔折射率: 78.3628 cm^3
• 极化性: 30.238634 Å^3
• 极化表面积: 121.36 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: 5
• 质子供体: 4
• Log P: 0.03
• LOG S: -2.64
• 极化表面积: 121.36 Å^2
• 可自由旋转的化学键: 5