3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine

• ChemBase编号: 746691
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C(=O)N2Cc3n(cnc3)CC2)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H18N4O2/c1-22-15-13(7-11-3-2-4-14(11)18-15)16(21)19-5-6-20-10-17-8-12(20)9-19/h7-8,10H,2-6,9H2,1H3
• InChIKey: IODJUUJRAKKFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• IUPAC传统名: 3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine
• 别名: 7-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47647735
• LogD (pH = 7.4): 0.91829467
• Log P: 0.95010895
• 摩尔折射率: 82.3796 cm^3
• 极化性: 30.658117 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.81
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2