6-ethyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 730496
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(nc(cc1N(Cc1ncc[nH]1)C)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C15H22N6O/c1-3-12-10-14(20(2)11-13-16-4-5-17-13)19-15(18-12)21-6-8-22-9-7-21/h4-5,10H,3,6-9,11H2,1-2H3,(H,16,17)
• InChIKey: HKRQFHXWAABQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: 6-ethyl-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608437
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39506245
• LogD (pH = 7.4): 1.513756
• Log P: 1.8316418
• 摩尔折射率: 87.0263 cm^3
• 极化性: 31.855923 Å^3
• 极化表面积: 70.17 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: 1
• Log P: 1.78
• LOG S: -2.92
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 5