4-cyclobutyl-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 644319
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(NCCc2nc(C)cc(n2)C)nc(c1)C1CCC1
• InChI: InChI=1S/C17H23N5/c1-11-9-12(2)20-16(19-11)7-8-18-17-21-13(3)10-15(22-17)14-5-4-6-14/h9-10,14H,4-8H2,1-3H3,(H,18,21,22)
• InChIKey: RJRBVAWQHNOTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.830314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4782224
• LogD (pH = 7.4): 2.576736
• Log P: 2.5781183
• 摩尔折射率: 88.7153 cm^3
• 极化性: 32.937454 Å^3
• 极化表面积: 63.59 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: 3.03
• LOG S: -3.96
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5