2-amino-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 698610
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)NC(c2ccc(cc2)C)CCO)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: OCCC(c1ccc(cc1)C)NC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C21H22N4O2/c1-14-7-9-15(10-8-14)18(11-12-26)24-20(27)17-13-23-21(22)25-19(17)16-5-3-2-4-6-16/h2-10,13,18,26H,11-12H2,1H3,(H,24,27)(H2,22,23,25)
• InChIKey: JULXRVGJTRJXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[3-hydroxy-1-(4-methylphenyl)propyl]-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.603241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6732545
• LogD (pH = 7.4): 2.6744912
• Log P: 2.674507
• 摩尔折射率: 106.5897 cm^3
• 极化性: 40.974457 Å^3
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.66
• LOG S: -4.11
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 6