4-cyclobutyl-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 490604
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(Cc1cnccc1)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(Cc1cccnc1)C
• InChI: InChI=1S/C16H20N4/c1-12-9-15(14-6-3-7-14)19-16(18-12)20(2)11-13-5-4-8-17-10-13/h4-5,8-10,14H,3,6-7,11H2,1-2H3
• InChIKey: AAHNBXYHTAXPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-cyclobutyl-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7011237
• LogD (pH = 7.4): 2.8286927
• Log P: 2.8304713
• 摩尔折射率: 80.7358 cm^3
• 极化性: 30.376577 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.6
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4