7-[2-(1-methyl-1H-indol-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 458160
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n2c(nc1)CN(C(=O)Cc1cn(c3c1cccc3)C)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H19N5O2/c1-21-10-12(13-4-2-3-5-14(13)21)8-17(24)22-6-7-23-15(18(19)25)9-20-16(23)11-22/h2-5,9-10H,6-8,11H2,1H3,(H2,19,25)
• InChIKey: DEMYXHITPGPPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1-methyl-1H-indol-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(1-methylindol-3-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(1-methyl-1H-indol-3-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.29
• 极化表面积: 86.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.872585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.047266487
• LogD (pH = 7.4): 0.075430416
• Log P: 0.07580377
• 摩尔折射率: 93.7424 cm^3
• 极化性: 36.219646 Å^3
• 极化表面积: 86.15 Å^2
• 可自由旋转的化学键: 3