N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 436869
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C18H22N6O3/c1-3-23-9-13-12(18(23)26)6-11(17(22-13)27-2)7-20-16(25)14-10-24-5-4-19-8-15(24)21-14/h6,10,19H,3-5,7-9H2,1-2H3,(H,20,25)
• InChIKey: SPHRWHYUMKTDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.767671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.681177
• LogD (pH = 7.4): -0.63135743
• Log P: -0.5703046
• 摩尔折射率: 99.0038 cm^3
• 极化性: 36.98321 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.54
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5