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

• ChemBase编号: 624624
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nonc1C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1nonc1C)C1CCCC1
• InChI: InChI=1S/C18H21N5O4/c1-10-15(22-27-21-10)16(24)19-8-11-7-13-14(20-17(11)26-2)9-23(18(13)25)12-5-3-4-6-12/h7,12H,3-6,8-9H2,1-2H3,(H,19,24)
• InChIKey: QTLCFXKOHOIXMI-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-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.545969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5826061
• LogD (pH = 7.4): 0.58258086
• Log P: 0.5826084
• 摩尔折射率: 97.173 cm^3
• 极化性: 35.676838 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 5