N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 453146
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)20-8-5-15(6-9-20)16(22)18-7-10-21-14(4)11-13(3)19-17(21)23/h11-12,15H,5-10H2,1-4H3,(H,18,22)
• InChIKey: KMJBBZPEOXGXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.879402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0570748
• LogD (pH = 7.4): -1.7406224
• Log P: 0.31728902
• 摩尔折射率: 92.5584 cm^3
• 极化性: 35.017536 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5