2-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-3,5-dimethylpyridin-4-ol

• ChemBase编号: 767203
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCc1c(c(c(cn1)C)O)C
• Canonical SMILES: Cc1nc(NCc2ncc(c(c2C)O)C)nc(c1)C1CCC1
• InChI: InChI=1S/C17H22N4O/c1-10-8-18-15(12(3)16(10)22)9-19-17-20-11(2)7-14(21-17)13-5-4-6-13/h7-8,13H,4-6,9H2,1-3H3,(H,18,22)(H,19,20,21)
• InChIKey: KGGUDTLATZMINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-3,5-dimethylpyridin-4-ol
• 别名: 2-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.792394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9218857
• LogD (pH = 7.4): 2.998694
• Log P: 2.999955
• 摩尔折射率: 88.0421 cm^3
• 极化性: 32.66831 Å^3
• 极化表面积: 70.93 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.44
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 4