2-cyclopropyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 726514
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H19N3O3S/c22-15(14-4-2-8-25-14)12-3-1-7-21(10-12)18(24)13-9-19-16(11-5-6-11)20-17(13)23/h2,4,8-9,11-12H,1,3,5-7,10H2,(H,19,20,23)
• InChIKey: DLDQTOUZXUNDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: {1-[(2-cyclopropyl-4-hydroxypyrimidin-5-yl)carbonyl]piperidin-3-yl}(2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 10.891072
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2621813
• LogD (pH = 7.4): 3.2620487
• Log P: 3.262185
• 摩尔折射率: 94.847 cm^3
• 极化性: 35.414005 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.27
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 4