ethyl 4-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}piperidine-1-carboxylate

• ChemBase编号: 789803
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H26N4O3/c1-4-23-16(22)19-8-5-14(6-9-19)17-7-10-20-13(3)11-12(2)18-15(20)21/h11,14,17H,4-10H2,1-3H3
• InChIKey: UWEXKVWQDMZGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2531807
• LogD (pH = 7.4): -2.0700698
• Log P: -0.09918642
• 摩尔折射率: 89.09 cm^3
• 极化性: 33.892635 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.66
• LOG S: -2.12
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6