2-tert-butyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 480913
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H28N4O2S/c1-18(2,3)17-19-12-14(15(23)20-17)16(24)22-6-4-13(5-7-22)21-8-10-25-11-9-21/h12-13H,4-11H2,1-3H3,(H,19,20,23)
• InChIKey: PTRIYYPOBWNTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-tert-butyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-tert-butyl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.925785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0089281285
• LogD (pH = 7.4): 1.7850056
• Log P: 2.9217558
• 摩尔折射率: 103.0265 cm^3
• 极化性: 38.990734 Å^3
• 极化表面积: 69.56 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: 0.82
• LOG S: -2.56
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3