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

• ChemBase编号: 839309
• 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)c1c(ncnc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cncnc1C)C1CCCC1
• InChI: InChI=1S/C20H23N5O3/c1-12-16(9-21-11-23-12)18(26)22-8-13-7-15-17(24-19(13)28-2)10-25(20(15)27)14-5-3-4-6-14/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,22,26)
• InChIKey: RSKNLFVDOBOLRS-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-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methylpyrimidine-5-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.022346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6843777
• LogD (pH = 7.4): 0.68440115
• Log P: 0.6844024
• 摩尔折射率: 103.8387 cm^3
• 极化性: 38.674076 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: 0.9
• LOG S: -2.75
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5