5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[2-(1H-imidazol-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 629874
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: N1(C(=O)c2cnc(NCCc3nc[nH]c3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H30N6O/c1-4-18-13-25(9-10-26(18)15(2)3)20(27)16-5-6-19(23-11-16)22-8-7-17-12-21-14-24-17/h5-6,11-12,14-15,18H,4,7-10,13H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: JSLGTUYJVAFZSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[2-(1H-imidazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[2-(1H-imidazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropylpiperazin-1-yl)carbonyl]-N-[2-(1H-imidazol-4-yl)ethyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 14.448661
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7101284
• LogD (pH = 7.4): 0.89472175
• Log P: 1.6048892
• 摩尔折射率: 109.1851 cm^3
• 极化性: 40.79039 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7