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

• ChemBase编号: 337674
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc2c(c1)[nH]cc2)SCCN1CCOCC1
• InChI: InChI=1S/C25H31N5O2S/c1-18-16-27-25(33-14-11-29-9-12-32-13-10-29)28-23(18)21-3-2-8-30(17-21)24(31)20-5-4-19-6-7-26-22(19)15-20/h4-7,15-16,21,26H,2-3,8-14,17H2,1H3
• InChIKey: VSVQDBFUULKHNE-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]-1H-indole
• IUPAC传统名: 6-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 6-{[3-(5-methyl-2-{[2-(4-morpholinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.056652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.627519
• LogD (pH = 7.4): 3.3406196
• Log P: 3.364353
• 摩尔折射率: 133.9572 cm^3
• 极化性: 52.030415 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.66
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6