2,2-dimethyl-6-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 832291
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C
• InChI: InChI=1S/C24H34N4O4S/c1-17-15-25-23(33-12-9-27-7-10-31-11-8-27)26-21(17)18-5-4-6-28(16-18)22(30)20-13-19(29)14-24(2,3)32-20/h13,15,18H,4-12,14,16H2,1-3H3
• InChIKey: KNJOUCHRFVFEET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-6-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 2,2-dimethyl-6-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]-3H-pyran-4-one
• 别名: 2,2-dimethyl-6-{[3-(5-methyl-2-{[2-(4-morpholinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]carbonyl}-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.373407
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4163018
• LogD (pH = 7.4): 2.129403
• Log P: 2.1531365
• 摩尔折射率: 131.6305 cm^3
• 极化性: 50.159637 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.58
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6