(1-{[methyl(trimethylpyrimidin-4-yl)amino]methyl}cyclobutyl)methanol

• ChemBase编号: 819960
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(c(c(nc(n1)C)C)C)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(c1nc(C)nc(c1C)C)C
• InChI: InChI=1S/C14H23N3O/c1-10-11(2)15-12(3)16-13(10)17(4)8-14(9-18)6-5-7-14/h18H,5-9H2,1-4H3
• InChIKey: YAVRAXSWEAAIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[methyl(trimethylpyrimidin-4-yl)amino]methyl}cyclobutyl)methanol
• IUPAC传统名: (1-{[methyl(trimethylpyrimidin-4-yl)amino]methyl}cyclobutyl)methanol
• 别名: (1-{[methyl(2,5,6-trimethylpyrimidin-4-yl)amino]methyl}cyclobutyl)methanol

理论计算性质

JChem

• Acid pKa: 15.070598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1299367
• LogD (pH = 7.4): 2.333177
• Log P: 2.43125
• 摩尔折射率: 74.4373 cm^3
• 极化性: 27.747972 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 1.97
• LOG S: -3.18
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4