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

• ChemBase编号: 609855
• 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)c1ncc(nc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cnc(cn1)C)C1CCCC1
• InChI: InChI=1S/C20H23N5O3/c1-12-8-22-16(10-21-12)18(26)23-9-13-7-15-17(24-19(13)28-2)11-25(20(15)27)14-5-3-4-6-14/h7-8,10,14H,3-6,9,11H2,1-2H3,(H,23,26)
• InChIKey: QZLXWPGEJKESSA-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-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methylpyrazine-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.520233
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.55841476
• LogD (pH = 7.4): 0.5584179
• Log P: 0.5584183
• 摩尔折射率: 102.4886 cm^3
• 极化性: 38.676 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: 1.45
• LOG S: -3.22
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5