6-cyclopentyl-3-({[1-(1H-imidazol-1-yl)propan-2-yl]amino}methyl)-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 451103
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(Cn1cncc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(Cn1cncc1)C)C1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-14(11-24-8-7-21-13-24)22-10-15-9-17-18(23-19(15)27-2)12-25(20(17)26)16-5-3-4-6-16/h7-9,13-14,16,22H,3-6,10-12H2,1-2H3
• InChIKey: HUAAETDIJKSVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-({[1-(1H-imidazol-1-yl)propan-2-yl]amino}methyl)-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-cyclopentyl-3-({[1-(imidazol-1-yl)propan-2-yl]amino}methyl)-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-({[2-(1H-imidazol-1-yl)-1-methylethyl]amino}methyl)-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.99779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0341336
• LogD (pH = 7.4): 0.9539939
• Log P: 1.5596039
• 摩尔折射率: 103.6025 cm^3
• 极化性: 39.59999 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7