2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one

• ChemBase编号: 643680
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c(=N)n(c2c1cccc2)CC)CC(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: CCn1c(=N)n(c2c1cccc2)CC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N6O/c1-2-22-14-5-3-4-6-15(14)23(17(22)18)11-16(24)20-7-8-21-12-19-9-13(21)10-20/h3-6,9,12,18H,2,7-8,10-11H2,1H3
• InChIKey: KVTLATNQGWHDCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-ethyl-2-imino-2,3-dihydro-1H-1,3-benzodiazol-1-yl)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}ethan-1-one
• IUPAC传统名: 2-(3-ethyl-2-imino-1,3-benzodiazol-1-yl)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}ethanone
• 别名: 1-[2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-2-oxoethyl]-3-ethyl-1,3-dihydro-2H-benzimidazol-2-imine

理论计算性质

JChem

• Acid pKa: 15.218704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5178912
• LogD (pH = 7.4): -0.954727
• Log P: 0.2546258
• 摩尔折射率: 103.7578 cm^3
• 极化性: 34.22281 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.69
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3