methyl 4-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)benzoate

• ChemBase编号: 716743
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(nccc1CN1CCN(c2ccc(C(=O)OC)cc2)CC1)C(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-15(2)19-21-9-8-17(22-19)14-23-10-12-24(13-11-23)18-6-4-16(5-7-18)20(25)26-3/h4-9,15H,10-14H2,1-3H3
• InChIKey: JQAXNASYWUZGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-{4-[(2-isopropylpyrimidin-4-yl)methyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(2-isopropyl-4-pyrimidinyl)methyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9845765
• LogD (pH = 7.4): 3.6874979
• Log P: 3.710521
• 摩尔折射率: 103.1425 cm^3
• 极化性: 39.14021 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.65
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6