N,6-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 615857
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(nc(cc1N(CCCc1n(ccn1)C)C)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N(CCCc1nccn1C)C
• InChI: InChI=1S/C17H26N6O/c1-14-13-16(20-17(19-14)23-9-11-24-12-10-23)21(2)7-4-5-15-18-6-8-22(15)3/h6,8,13H,4-5,7,9-12H2,1-3H3
• InChIKey: ZQEXCWDWBXZDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[3-(1-methylimidazol-2-yl)propyl]-2-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N,6-dimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-2-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8391546
• LogD (pH = 7.4): 1.2618318
• Log P: 1.880456
• 摩尔折射率: 96.7505 cm^3
• 极化性: 35.37687 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 1.75
• LOG S: -3.1
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6