N-ethyl-4-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}piperidine-1-carboxamide

• ChemBase编号: 336107
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(nc(ncc1CC)C)N1CCC(NC2CCN(C(=O)NCC)CC2)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC1CCN(CC1)c1nc(C)ncc1CC
• InChI: InChI=1S/C20H34N6O/c1-4-16-14-22-15(3)23-19(16)25-10-6-17(7-11-25)24-18-8-12-26(13-9-18)20(27)21-5-2/h14,17-18,24H,4-13H2,1-3H3,(H,21,27)
• InChIKey: TZIQIDOHGLWBPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}piperidine-1-carboxamide
• 别名: N-ethyl-4-{[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.726103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.42823
• LogD (pH = 7.4): -1.2975078
• Log P: 1.5918746
• 摩尔折射率: 109.9317 cm^3
• 极化性: 41.4017 Å^3
• 极化表面积: 73.39 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: 2
• Log P: 1.73
• LOG S: -3.41
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 5