N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 574848
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCc1c(ncs1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22N4O3S/c1-4-22-9-14-13(18(22)24)7-12(17(21-14)25-3)8-19-16(23)6-5-15-11(2)20-10-26-15/h7,10H,4-6,8-9H2,1-3H3,(H,19,23)
• InChIKey: VJYKZFOQMWLXAB-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)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.932284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82564986
• LogD (pH = 7.4): 0.8259808
• Log P: 0.82598513
• 摩尔折射率: 99.3087 cm^3
• 极化性: 37.352352 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.31
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7