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

• ChemBase编号: 558122
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1cnc(nc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cnc(nc1)C)C1CCCC1
• InChI: InChI=1S/C20H23N5O3/c1-12-21-9-14(10-22-12)18(26)23-8-13-7-16-17(24-19(13)28-2)11-25(20(16)27)15-5-3-4-6-15/h7,9-10,15H,3-6,8,11H2,1-2H3,(H,23,26)
• InChIKey: MVGUAYIZIBENHZ-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-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methylpyrimidine-5-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.996529
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9321332
• LogD (pH = 7.4): 0.9321526
• Log P: 0.9321539
• 摩尔折射率: 103.8716 cm^3
• 极化性: 38.67487 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.6
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5