3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 620932
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C17H26N6O2/c1-2-14-10-15(20-12-19-14)21-6-8-22(9-7-21)16(24)13-4-3-5-23(11-13)17(18)25/h10,12-13H,2-9,11H2,1H3,(H2,18,25)
• InChIKey: JTGJSYMESSRJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(6-ethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.722799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25687113
• LogD (pH = 7.4): 0.18397108
• Log P: 0.19403887
• 摩尔折射率: 95.5243 cm^3
• 极化性: 35.681698 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.17
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 3