N-[2-(dimethylamino)-1-phenylethyl]-4-hydroxy-N-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 612661
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1c(nc(nc1)c1ccccc1)O)N(C(CN(C)C)c1ccccc1)C
• Canonical SMILES: CN(CC(N(C(=O)c1cnc(nc1O)c1ccccc1)C)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O2/c1-25(2)15-19(16-10-6-4-7-11-16)26(3)22(28)18-14-23-20(24-21(18)27)17-12-8-5-9-13-17/h4-14,19H,15H2,1-3H3,(H,23,24,27)
• InChIKey: BVZGWOYEGADNSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-4-hydroxy-N-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-4-hydroxy-N-methyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-4-hydroxy-N-methyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.801896
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8468837
• LogD (pH = 7.4): 3.630115
• Log P: 4.431252
• 摩尔折射率: 121.6015 cm^3
• 极化性: 42.593414 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.02
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6