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

• ChemBase编号: 443937
• 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)c1sc(nc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cnc(s1)C)C1CCCC1
• InChI: InChI=1S/C19H22N4O3S/c1-11-20-9-16(27-11)17(24)21-8-12-7-14-15(22-18(12)26-2)10-23(19(14)25)13-5-3-4-6-13/h7,9,13H,3-6,8,10H2,1-2H3,(H,21,24)
• InChIKey: UTJSGXCCAUXSFB-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)-2-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)-2-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]-2-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.92864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.39071
• LogD (pH = 7.4): 1.3908367
• Log P: 1.3908396
• 摩尔折射率: 102.0161 cm^3
• 极化性: 38.282093 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: 1.33
• LOG S: -3.15
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5