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

• ChemBase编号: 437948
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(C)C)C1CCCC1
• InChI: InChI=1S/C17H25N3O2/c1-11(2)18-9-12-8-14-15(19-16(12)22-3)10-20(17(14)21)13-6-4-5-7-13/h8,11,13,18H,4-7,9-10H2,1-3H3
• InChIKey: QPIWUDBLGYVTMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66249543
• LogD (pH = 7.4): 1.0535793
• Log P: 2.009485
• 摩尔折射率: 86.4106 cm^3
• 极化性: 33.263077 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.04
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5