ethyl 4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 738256
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C15H24N4O2/c1-5-21-15(20)19-8-6-18(7-9-19)14-10-13(11(2)3)16-12(4)17-14/h10-11H,5-9H2,1-4H3
• InChIKey: FVXBDFDSNXWSTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazine-1-carboxylate
• 别名: ethyl 4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7006018
• LogD (pH = 7.4): 2.7955797
• Log P: 2.867369
• 摩尔折射率: 82.5752 cm^3
• 极化性: 30.968088 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: 2.52
• LOG S: -3.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4