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

• ChemBase编号: 618417
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1c(ncs1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1scnc1C)C1CCCC1
• InChI: InChI=1S/C19H22N4O3S/c1-11-16(27-10-21-11)17(24)20-8-12-7-14-15(22-18(12)26-2)9-23(19(14)25)13-5-3-4-6-13/h7,10,13H,3-6,8-9H2,1-2H3,(H,20,24)
• InChIKey: ZJDVUSIEYXWVSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3991283
• LogD (pH = 7.4): 1.3991442
• Log P: 1.399145
• 摩尔折射率: 102.1669 cm^3
• 极化性: 38.27965 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.98
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5