(1-{[(4-cyclobutyl-6-methylpyrimidin-2-yl)amino]methyl}cyclobutyl)methanol

• ChemBase编号: 846335
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C15H23N3O/c1-11-8-13(12-4-2-5-12)18-14(17-11)16-9-15(10-19)6-3-7-15/h8,12,19H,2-7,9-10H2,1H3,(H,16,17,18)
• InChIKey: LLKAIBIMCBUFTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.994677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9228145
• LogD (pH = 7.4): 2.0095515
• Log P: 2.0107806
• 摩尔折射率: 76.7611 cm^3
• 极化性: 28.939997 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: 2.37
• LOG S: -3.13
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5