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

• ChemBase编号: 419805
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1NC(=O)N(C1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1NC(=O)N(C1)C)C1CCCC1
• InChI: InChI=1S/C19H25N5O4/c1-23-9-15(22-19(23)27)16(25)20-8-11-7-13-14(21-17(11)28-2)10-24(18(13)26)12-5-3-4-6-12/h7,12,15H,3-6,8-10H2,1-2H3,(H,20,25)(H,22,27)
• InChIKey: PETGWHASYGONCV-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)-1-methyl-2-oxoimidazolidine-4-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-methyl-2-oxoimidazolidine-4-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-2-oxoimidazolidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.63785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3286791
• LogD (pH = 7.4): -0.32867938
• Log P: -0.32867712
• 摩尔折射率: 100.9623 cm^3
• 极化性: 38.35206 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.08
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5