2-(1H-indol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 488800
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(ccc2c1cccc2)CC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H21N5O2/c25-19(13-24-6-5-15-3-1-2-4-17(15)24)20-12-16-11-18(22-14-21-16)23-7-9-26-10-8-23/h1-6,11,14H,7-10,12-13H2,(H,20,25)
• InChIKey: PMJZHRLKDXAUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(indol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(1H-indol-1-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.461151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5318552
• LogD (pH = 7.4): 1.5565121
• Log P: 1.5568362
• 摩尔折射率: 99.416 cm^3
• 极化性: 38.525753 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.15
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5