2-(1H-indol-3-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 623123
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H21N5O2/c25-19(9-14-11-20-17-4-2-1-3-16(14)17)21-12-15-10-18(23-13-22-15)24-5-7-26-8-6-24/h1-4,10-11,13,20H,5-9,12H2,(H,21,25)
• InChIKey: LUHBGPMELUAPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}acetamide
• 别名: 2-(1H-indol-3-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.036473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.467943
• LogD (pH = 7.4): 1.4926013
• Log P: 1.4929252
• 摩尔折射率: 99.7423 cm^3
• 极化性: 38.5244 Å^3
• 极化表面积: 83.14 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: 2
• Log P: -0.32
• LOG S: -2.8
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5