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

• ChemBase编号: 316384
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(n2c(nc1)CN(C(=O)C(=O)N1c3c(CC1)cccc3)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCc2c1cccc2)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H17N5O3/c18-15(23)13-9-19-14-10-20(7-8-21(13)14)16(24)17(25)22-6-5-11-3-1-2-4-12(11)22/h1-4,9H,5-8,10H2,(H2,18,23)
• InChIKey: GCOXNUXMWGZSFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81164086
• LogD (pH = 7.4): -0.78349656
• Log P: -0.7831235
• 摩尔折射率: 89.535 cm^3
• 极化性: 33.48397 Å^3
• 极化表面积: 101.53 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: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.48
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 2