2-(1H-indol-3-yl)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 696056
• 分子式: C26H33N5O2S
• 平均质量: 479.63752
• 单一同位素质量: 479.23549632
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H33N5O2S/c1-19-16-28-26(34-14-11-30-9-12-33-13-10-30)29-25(19)20-5-4-8-31(18-20)24(32)15-21-17-27-23-7-3-2-6-22(21)23/h2-3,6-7,16-17,20,27H,4-5,8-15,18H2,1H3
• InChIKey: NYPCANHKCAOOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 3-{2-[3-(5-methyl-2-{[2-(4-morpholinyl)ethyl]thio}-4-pyrimidinyl)-1-piperidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.057808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6076844
• LogD (pH = 7.4): 3.3207848
• Log P: 3.3445182
• 摩尔折射率: 138.0086 cm^3
• 极化性: 54.087387 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.42
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7