5-methyl-3-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1H-indole

• ChemBase编号: 731921
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1nc(C(=O)N2CCCC2)cnc1
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1cncc(n1)C(=O)N1CCCC1
• InChI: InChI=1S/C18H18N4O/c1-12-4-5-15-13(8-12)14(9-20-15)16-10-19-11-17(21-16)18(23)22-6-2-3-7-22/h4-5,8-11,20H,2-3,6-7H2,1H3
• InChIKey: HUDVAXJDLORWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1H-indole
• IUPAC传统名: 5-methyl-3-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]-1H-indole
• 别名: 5-methyl-3-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 14.648738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2728002
• LogD (pH = 7.4): 2.2728002
• Log P: 2.2728002
• 摩尔折射率: 88.6769 cm^3
• 极化性: 35.978024 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2