ethyl 4-{4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}piperidine-1-carboxylate

• ChemBase编号: 761100
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(C2CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCN(CC1)c1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C20H33N5O2/c1-5-27-20(26)25-8-6-17(7-9-25)23-10-12-24(13-11-23)19-14-18(15(2)3)21-16(4)22-19/h14-15,17H,5-13H2,1-4H3
• InChIKey: VNTUBKBERPTSLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12942392
• LogD (pH = 7.4): 2.381326
• Log P: 2.9015322
• 摩尔折射率: 108.0263 cm^3
• 极化性: 40.961254 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.05
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5