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

• ChemBase编号: 623577
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(C(=O)N2CCN(C(=O)N(C)C)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cnc(nc1O)c1ccccn1)N(C)C
• InChI: InChI=1S/C17H20N6O3/c1-21(2)17(26)23-9-7-22(8-10-23)16(25)12-11-19-14(20-15(12)24)13-5-3-4-6-18-13/h3-6,11H,7-10H2,1-2H3,(H,19,20,24)
• InChIKey: XCZOAPNYJQENOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.611066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1382442
• LogD (pH = 7.4): 1.1380198
• Log P: 1.1382798
• 摩尔折射率: 105.5621 cm^3
• 极化性: 35.93573 Å^3
• 极化表面积: 102.76 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: 6
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.44
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 2