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

• ChemBase编号: 818594
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n2c(nc1)CN(C(=O)CC1C(=O)Nc3c1cc(cc3)C)CC2)C(=O)N
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N1CCn3c(C1)ncc3C(=O)N)cc(cc2)C
• InChI: InChI=1S/C18H19N5O3/c1-10-2-3-13-11(6-10)12(18(26)21-13)7-16(24)22-4-5-23-14(17(19)25)8-20-15(23)9-22/h2-3,6,8,12H,4-5,7,9H2,1H3,(H2,19,25)(H,21,26)
• InChIKey: QHXUCGFYHHOXIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.819595
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6333812
• LogD (pH = 7.4): -0.60521847
• Log P: -0.6048436
• 摩尔折射率: 95.8606 cm^3
• 极化性: 35.24009 Å^3

Provided by Chembridge

• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.83