4-cyclobutyl-N,6-dimethyl-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 703529
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(CCN1CCOCC1)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(CCN1CCOCC1)C
• InChI: InChI=1S/C16H26N4O/c1-13-12-15(14-4-3-5-14)18-16(17-13)19(2)6-7-20-8-10-21-11-9-20/h12,14H,3-11H2,1-2H3
• InChIKey: ADJBJDBLNZPNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N,6-dimethyl-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N,6-dimethyl-N-[2-(morpholin-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-N,6-dimethyl-N-(2-morpholin-4-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1328999
• LogD (pH = 7.4): 2.0785444
• Log P: 2.1238146
• 摩尔折射率: 85.3737 cm^3
• 极化性: 32.380287 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.68
• LOG S: -2.6
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5