6-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 318436
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc2c(c1)cccn2)SCCN1CCOCC1
• InChI: InChI=1S/C26H31N5O2S/c1-19-17-28-26(34-15-12-30-10-13-33-14-11-30)29-24(19)22-5-3-9-31(18-22)25(32)21-6-7-23-20(16-21)4-2-8-27-23/h2,4,6-8,16-17,22H,3,5,9-15,18H2,1H3
• InChIKey: PZSYYSNKMHFKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6731412
• LogD (pH = 7.4): 3.3993423
• Log P: 3.4232454
• 摩尔折射率: 136.792 cm^3
• 极化性: 53.44054 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.83
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6