3-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-cyclohexylpropanamide

• ChemBase编号: 756819
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(cc(nc1N)NCCC(=O)NC1CCCCC1)N1CCOCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C17H28N6O2/c18-17-21-14(12-15(22-17)23-8-10-25-11-9-23)19-7-6-16(24)20-13-4-2-1-3-5-13/h12-13H,1-11H2,(H,20,24)(H3,18,19,21,22)
• InChIKey: OSVPZOGLOZFVGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-cyclohexylpropanamide
• IUPAC传统名: 3-{[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}-N-cyclohexylpropanamide
• 别名: 3-[(2-amino-6-morpholin-4-ylpyrimidin-4-yl)amino]-N-cyclohexylpropanamide

理论计算性质

JChem

• Acid pKa: 15.289091
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.008968292
• LogD (pH = 7.4): 1.2441354
• Log P: 1.3818321
• 摩尔折射率: 100.2097 cm^3
• 极化性: 36.372406 Å^3
• 极化表面积: 105.4 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: 4
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.69
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 6