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

• ChemBase编号: 557395
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1sc(cc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccc(s1)C)C1CCCC1
• InChI: InChI=1S/C20H23N3O3S/c1-12-7-8-17(27-12)18(24)21-10-13-9-15-16(22-19(13)26-2)11-23(20(15)25)14-5-3-4-6-14/h7-9,14H,3-6,10-11H2,1-2H3,(H,21,24)
• InChIKey: NJAATDVUTWXIMC-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)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methylthiophene-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.85146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0352829
• LogD (pH = 7.4): 3.0352845
• Log P: 3.0352848
• 摩尔折射率: 104.5291 cm^3
• 极化性: 39.12099 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.36
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5