5-(4,4-difluoropiperidine-1-carbonyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

• ChemBase编号: 641503
• 分子式: C14H14F2N4O2S
• 平均质量: 340.3483664
• 单一同位素质量: 340.08055315
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CCC(CC2)(F)F)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C14H14F2N4O2S/c1-8-18-10(7-23-8)11-17-6-9(12(21)19-11)13(22)20-4-2-14(15,16)3-5-20/h6-7H,2-5H2,1H3,(H,17,19,21)
• InChIKey: CHIPDDBTKVZBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4,4-difluoropiperidine-1-carbonyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• IUPAC传统名: 5-(4,4-difluoropiperidine-1-carbonyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• 别名: 5-[(4,4-difluoropiperidin-1-yl)carbonyl]-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.584859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6891425
• LogD (pH = 7.4): 2.6888704
• Log P: 2.689146
• 摩尔折射率: 90.1793 cm^3
• 极化性: 29.967678 Å^3
• 极化表面积: 79.21 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: -0.14
• LOG S: -2.87
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2