7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 764638
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n2c(nc1)CN(C(=O)c1c3NCCCc3ccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1cccc2c1NCCC2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H19N5O2/c18-16(23)13-9-20-14-10-21(7-8-22(13)14)17(24)12-5-1-3-11-4-2-6-19-15(11)12/h1,3,5,9,19H,2,4,6-8,10H2,(H2,18,23)
• InChIKey: XNXBVVLQGOKIFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35052377
• LogD (pH = 7.4): 0.38004497
• Log P: 0.38043562
• 摩尔折射率: 91.8122 cm^3
• 极化性: 33.101196 Å^3
• 极化表面积: 93.25 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: 2
• Log P: 0.84
• LOG S: -2.29
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 2