5-methoxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 819849
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H21N5O3/c1-26-15-2-3-16-13(8-15)9-17(23-16)19(25)20-11-14-10-18(22-12-21-14)24-4-6-27-7-5-24/h2-3,8-10,12,23H,4-7,11H2,1H3,(H,20,25)
• InChIKey: ZNJJWZLGUBKFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-indole-2-carboxamide
• 别名: 5-methoxy-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.688465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2501258
• LogD (pH = 7.4): 1.2747641
• Log P: 1.2750896
• 摩尔折射率: 102.0316 cm^3
• 极化性: 39.00033 Å^3
• 极化表面积: 92.37 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.9
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 5