N-{2-[4-(dimethylamino)phenyl]ethyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 839017
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1c(c(C(=O)NCCc2ccc(N(C)C)cc2)cnc1c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H24N4O2/c1-15-4-8-17(9-5-15)20-24-14-19(22(28)25-20)21(27)23-13-12-16-6-10-18(11-7-16)26(2)3/h4-11,14H,12-13H2,1-3H3,(H,23,27)(H,24,25,28)
• InChIKey: ZXUKBWJBJWHADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.79736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0093675
• LogD (pH = 7.4): 5.1089845
• Log P: 5.110598
• 摩尔折射率: 123.2403 cm^3
• 极化性: 42.12404 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.26
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6