N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(piperidine-1-carbonyl)pyrazin-2-amine

• ChemBase编号: 762842
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nc(C(=O)N2CCCCC2)cnc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1cncc(n1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C23H29N5O/c1-4-19-16(3)18-11-15(2)10-17(22(18)27-19)12-25-21-14-24-13-20(26-21)23(29)28-8-6-5-7-9-28/h10-11,13-14,27H,4-9,12H2,1-3H3,(H,25,26)
• InChIKey: YHQIOAVQWCAYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(piperidine-1-carbonyl)pyrazin-2-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(piperidine-1-carbonyl)pyrazin-2-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-6-(piperidin-1-ylcarbonyl)pyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 16.598934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7115068
• LogD (pH = 7.4): 3.711507
• Log P: 3.711507
• 摩尔折射率: 118.3485 cm^3
• 极化性: 44.76794 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -5.02
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5