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

• ChemBase编号: 823156
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(CCc1ncccc1)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(CCc1ccccn1)C
• InChI: InChI=1S/C17H22N4/c1-13-12-16(14-6-5-7-14)20-17(19-13)21(2)11-9-15-8-3-4-10-18-15/h3-4,8,10,12,14H,5-7,9,11H2,1-2H3
• InChIKey: GRIAEUKXJMETFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8401263
• LogD (pH = 7.4): 3.1438396
• Log P: 3.1489558
• 摩尔折射率: 84.913 cm^3
• 极化性: 32.14607 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.05
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5