N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 538988
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1c(nc(cc1N)O)CCNC(=O)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Nc1nc(CCNC(=O)C(c2cccnc2)N2CCOCC2)nc(c1)O
• InChI: InChI=1S/C17H22N6O3/c18-13-10-15(24)22-14(21-13)3-5-20-17(25)16(12-2-1-4-19-11-12)23-6-8-26-9-7-23/h1-2,4,10-11,16H,3,5-9H2,(H,20,25)(H3,18,21,22,24)
• InChIKey: HLIMMQYSGWTQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.070703
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.067549706
• LogD (pH = 7.4): 0.1690395
• Log P: 0.17050092
• 摩尔折射率: 96.8624 cm^3
• 极化性: 36.453396 Å^3
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.39
• LOG S: -0.64
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 6