2-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-N-(pyridin-3-yl)acetamide

• ChemBase编号: 388435
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(CC(=O)Nc2cnccc2)COCC1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCOCC1CC(=O)Nc1cccnc1
• InChI: InChI=1S/C19H26N6O2/c1-2-5-21-19-22-10-15(11-23-19)13-25-7-8-27-14-17(25)9-18(26)24-16-4-3-6-20-12-16/h3-4,6,10-12,17H,2,5,7-9,13-14H2,1H3,(H,24,26)(H,21,22,23)
• InChIKey: BMVKZTZRVAWFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-N-(pyridin-3-yl)acetamide
• IUPAC传统名: 2-(4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-N-(pyridin-3-yl)acetamide
• 别名: 2-(4-{[2-(propylamino)-5-pyrimidinyl]methyl}-3-morpholinyl)-N-3-pyridinylacetamide

理论计算性质

JChem

• Acid pKa: 12.659871
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.18777983
• LogD (pH = 7.4): 0.7791328
• Log P: 0.79491884
• 摩尔折射率: 106.3265 cm^3
• 极化性: 39.486225 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.35
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 8