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

• ChemBase编号: 426401
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(nns1)CC)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1snnc1CC
• InChI: InChI=1S/C16H19N5O3S/c1-4-11-13(25-20-19-11)14(22)17-7-9-6-10-12(18-15(9)24-3)8-21(5-2)16(10)23/h6H,4-5,7-8H2,1-3H3,(H,17,22)
• InChIKey: DYBDHHCYKZKNPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.313586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0317237
• LogD (pH = 7.4): 1.0312625
• Log P: 1.0317317
• 摩尔折射率: 94.2188 cm^3
• 极化性: 34.537678 Å^3
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.73
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 6