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

• ChemBase编号: 432738
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CN(C)C)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(CN(C)C)C)C1CCCC1
• InChI: InChI=1S/C19H30N4O2/c1-13(11-22(2)3)20-10-14-9-16-17(21-18(14)25-4)12-23(19(16)24)15-7-5-6-8-15/h9,13,15,20H,5-8,10-12H2,1-4H3
• InChIKey: CTAOHTBCKFPQFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-3-({[1-(dimethylamino)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-(dimethylamino)propan-2-yl]amino}methyl)-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-cyclopentyl-3-({[2-(dimethylamino)-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: 13.997794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5065868
• LogD (pH = 7.4): 0.140043
• Log P: 1.6713215
• 摩尔折射率: 99.6811 cm^3
• 极化性: 38.47151 Å^3
• 极化表面积: 57.7 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: 1.79
• LOG S: -3.25
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7