4-cyclobutyl-N-[(5-ethylpyridin-2-yl)methyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 517461
• 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)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C17H22N4/c1-3-13-7-8-15(18-10-13)11-19-17-20-12(2)9-16(21-17)14-5-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,19,20,21)
• InChIKey: RNYKYBPWIXTHMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[(5-ethylpyridin-2-yl)methyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[(5-ethylpyridin-2-yl)methyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[(5-ethylpyridin-2-yl)methyl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.194054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1527517
• LogD (pH = 7.4): 3.2335405
• Log P: 3.2346675
• 摩尔折射率: 85.621 cm^3
• 极化性: 32.142906 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 3.35
• LOG S: -2.82
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5