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

• ChemBase编号: 833869
• 分子式: C27H35N5O2S
• 平均质量: 493.6641
• 单一同位素质量: 493.25114639
• SMILES: n1(cc(c2c1cccc2)CN1CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1)C(=O)C
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)Cc1cn(c2c1cccc2)C(=O)C)SCCN1CCOCC1
• InChI: InChI=1S/C27H35N5O2S/c1-20-16-28-27(35-15-12-30-10-13-34-14-11-30)29-26(20)22-6-5-9-31(17-22)18-23-19-32(21(2)33)25-8-4-3-7-24(23)25/h3-4,7-8,16,19,22H,5-6,9-15,17-18H2,1-2H3
• InChIKey: SHMQYDJPQASVSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.986328
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10024035
• LogD (pH = 7.4): 2.3936377
• Log P: 3.3275664
• 摩尔折射率: 142.8984 cm^3
• 极化性: 56.23189 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.14
• LOG S: -3.53
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7