5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N-[2-(6-methylpyridin-2-yl)ethyl]pyridin-2-amine

• ChemBase编号: 859553
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)c2cnc(NCCc3nc(ccc3)C)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCCc1cccc(n1)C
• InChI: InChI=1S/C23H33N5O/c1-5-21-16-27(13-14-28(21)17(2)3)23(29)19-9-10-22(25-15-19)24-12-11-20-8-6-7-18(4)26-20/h6-10,15,17,21H,5,11-14,16H2,1-4H3,(H,24,25)
• InChIKey: BVJRFDKYCDMPMX-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-(6-methylpyridin-2-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N-[2-(6-methylpyridin-2-yl)ethyl]pyridin-2-amine
• 别名: 5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5365796
• LogD (pH = 7.4): 1.9758991
• Log P: 2.6370568
• 摩尔折射率: 118.6649 cm^3
• 极化性: 44.842533 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 3.65
• LOG S: -4.71
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5