N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 423474
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1n[nH]c(=O)cc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccc(=O)[nH]n1)C1CCCC1
• InChI: InChI=1S/C19H21N5O4/c1-28-18-11(9-20-17(26)14-6-7-16(25)23-22-14)8-13-15(21-18)10-24(19(13)27)12-4-2-3-5-12/h6-8,12H,2-5,9-10H2,1H3,(H,20,26)(H,23,25)
• InChIKey: ZMGBIZRRXBFDSX-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)-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.697051
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.508384
• LogD (pH = 7.4): 0.50647426
• Log P: 0.5084104
• 摩尔折射率: 101.501 cm^3
• 极化性: 37.695362 Å^3
• 极化表面积: 112.99 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: 2
• Log P: -0.06
• LOG S: -3.25
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 5