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

• ChemBase编号: 437305
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nccnc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cnccn1)C1CCCC1
• InChI: InChI=1S/C19H21N5O3/c1-27-18-12(9-22-17(25)15-10-20-6-7-21-15)8-14-16(23-18)11-24(19(14)26)13-4-2-3-5-13/h6-8,10,13H,2-5,9,11H2,1H3,(H,22,25)
• InChIKey: QZLFXQGTMTVZFC-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)pyrazine-2-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.260774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.42704588
• LogD (pH = 7.4): 0.42704752
• Log P: 0.4270481
• 摩尔折射率: 97.8971 cm^3
• 极化性: 36.917557 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: 0.99
• LOG S: -2.72
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5