{1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol

• ChemBase编号: 855037
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: C(=O)(N1CCC(C(c2sccc2)O)CC1)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C16H20N4O2S/c1-17-16-18-9-12(10-19-16)15(22)20-6-4-11(5-7-20)14(21)13-3-2-8-23-13/h2-3,8-11,14,21H,4-7H2,1H3,(H,17,18,19)
• InChIKey: PNHJGTIMRBIFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• IUPAC传统名: {1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-4-yl}(thiophen-2-yl)methanol
• 别名: (1-{[2-(methylamino)pyrimidin-5-yl]carbonyl}piperidin-4-yl)(2-thienyl)methanol

理论计算性质

JChem

• Acid pKa: 13.812428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97498
• LogD (pH = 7.4): 0.97507256
• Log P: 0.97507393
• 摩尔折射率: 91.4489 cm^3
• 极化性: 33.59229 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.61
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4