4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 590440
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(C(=O)N2CCN(C(=O)N(C)C)CC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H23N5O3/c1-13-4-6-14(7-5-13)16-20-12-15(17(25)21-16)18(26)23-8-10-24(11-9-23)19(27)22(2)3/h4-7,12H,8-11H2,1-3H3,(H,20,21,25)
• InChIKey: SLAKHYLLCKBCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.785514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.484737
• LogD (pH = 7.4): 2.484567
• Log P: 2.4847407
• 摩尔折射率: 113.1322 cm^3
• 极化性: 38.552197 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.54
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 2