4-cyclobutyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 746363
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(nc(cc(n1)C)C1CCC1)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C16H23N5/c1-4-21-11-13(9-17-21)10-20(3)16-18-12(2)8-15(19-16)14-6-5-7-14/h8-9,11,14H,4-7,10H2,1-3H3
• InChIKey: QRDIOPJLNHWTPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[(1-ethylpyrazol-4-yl)methyl]-N,6-dimethylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7756934
• LogD (pH = 7.4): 2.8320427
• Log P: 2.8328116
• 摩尔折射率: 96.5447 cm^3
• 极化性: 31.682892 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.18
• LOG S: -4.0
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5