1-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]piperidine-3-carbonitrile

• ChemBase编号: 769577
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC(C#N)CCC2)cn1)O
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C15H15N5O2S/c1-9-18-12(8-23-9)13-17-6-11(14(21)19-13)15(22)20-4-2-3-10(5-16)7-20/h6,8,10H,2-4,7H2,1H3,(H,17,19,21)
• InChIKey: NMWXFHOPWCFLRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]piperidine-3-carbonitrile
• 别名: 1-{[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]carbonyl}piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.58413
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0113137
• LogD (pH = 7.4): 2.011041
• Log P: 2.011317
• 摩尔折射率: 95.7839 cm^3
• 极化性: 32.066887 Å^3
• 极化表面积: 103.0 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: -0.71
• LOG S: -2.57
• 极化表面积: 103.0 Å^2
• 可自由旋转的化学键: 2