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

• ChemBase编号: 787101
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H20N4O2S/c1-11-19-14(10-15(22)20-11)12-5-8-21(9-6-12)17(23)13-4-3-7-18-16(13)24-2/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: NPGWXGYOCTUVHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6191697
• LogD (pH = 7.4): 2.6194465
• Log P: 2.6194608
• 摩尔折射率: 95.8161 cm^3
• 极化性: 35.84266 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -2.97
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 3