3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-2,2-dimethylpropan-1-ol

• ChemBase编号: 574666
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC(CO)(C)C
• Canonical SMILES: OCC(CNc1nc(C)cc(n1)C1CCC1)(C)C
• InChI: InChI=1S/C14H23N3O/c1-10-7-12(11-5-4-6-11)17-13(16-10)15-8-14(2,3)9-18/h7,11,18H,4-6,8-9H2,1-3H3,(H,15,16,17)
• InChIKey: LRQWKQOZRMMPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-2,2-dimethylpropan-1-ol
• 别名: 3-[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]-2,2-dimethylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.013076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.941934
• LogD (pH = 7.4): 2.0287082
• Log P: 2.0299377
• 摩尔折射率: 73.9623 cm^3
• 极化性: 27.82624 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 2.36
• LOG S: -3.04
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5