2-methyl-6-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 753098
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(=O)c2cnc(nc2)SC)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-19-13(6-14(22)20-10)11-4-3-5-21(9-11)15(23)12-7-17-16(24-2)18-8-12/h6-8,11H,3-5,9H2,1-2H3,(H,19,20,22)
• InChIKey: DQRITSARYGVATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-3-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0262096
• LogD (pH = 7.4): 2.0262127
• Log P: 2.0262237
• 摩尔折射率: 94.1158 cm^3
• 极化性: 34.99348 Å^3
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.4
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 3