2-{4-[(2-aminopyridin-3-yl)methyl]morpholin-3-yl}-N-(2,3-dihydro-1H-inden-5-yl)acetamide

• ChemBase编号: 517837
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(Cc2c(nccc2)N)C(CC(=O)Nc2cc3c(cc2)CCC3)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1cccnc1N)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H26N4O2/c22-21-17(5-2-8-23-21)13-25-9-10-27-14-19(25)12-20(26)24-18-7-6-15-3-1-4-16(15)11-18/h2,5-8,11,19H,1,3-4,9-10,12-14H2,(H2,22,23)(H,24,26)
• InChIKey: QATVMFZIPBGCPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-aminopyridin-3-yl)methyl]morpholin-3-yl}-N-(2,3-dihydro-1H-inden-5-yl)acetamide
• IUPAC传统名: 2-{4-[(2-aminopyridin-3-yl)methyl]morpholin-3-yl}-N-(2,3-dihydro-1H-inden-5-yl)acetamide
• 别名: 2-{4-[(2-amino-3-pyridinyl)methyl]-3-morpholinyl}-N-(2,3-dihydro-1H-inden-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.440233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2802008
• LogD (pH = 7.4): 2.4087214
• Log P: 2.4607518
• 摩尔折射率: 108.1449 cm^3
• 极化性: 40.377487 Å^3
• 极化表面积: 80.48 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: 1.81
• LOG S: -3.42
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5