2-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 669626
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(N2CCN(C(=O)C3(COC)CCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-11-14(2)19-16(18-13)21-9-7-20(8-10-21)15(22)17(12-23-3)5-4-6-17/h11H,4-10,12H2,1-3H3
• InChIKey: UUGBLYTUPVNYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• 别名: 2-(4-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperazin-1-yl)-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2045795
• LogD (pH = 7.4): 1.3144517
• Log P: 1.3160541
• 摩尔折射率: 89.6283 cm^3
• 极化性: 33.92341 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.86
• LOG S: -3.11
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4