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

• ChemBase编号: 708490
• 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)c1nc(sc1)NC)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1csc(n1)NC
• InChI: InChI=1S/C16H19N5O3S/c1-4-21-7-11-10(15(21)23)5-9(14(19-11)24-3)6-18-13(22)12-8-25-16(17-2)20-12/h5,8H,4,6-7H2,1-3H3,(H,17,20)(H,18,22)
• InChIKey: VIATXIILLKBYSY-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)-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.895947
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6803101
• LogD (pH = 7.4): 0.68031967
• Log P: 0.68031996
• 摩尔折射率: 95.4218 cm^3
• 极化性: 34.739628 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.01
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6