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

• ChemBase编号: 460503
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c(c(cc(n1)C)C)C#N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1nc(C)cc(c1C#N)C)C1CCCC1
• InChI: InChI=1S/C22H25N5O2/c1-13-8-14(2)25-20(18(13)10-23)24-11-15-9-17-19(26-21(15)29-3)12-27(22(17)28)16-6-4-5-7-16/h8-9,16H,4-7,11-12H2,1-3H3,(H,24,25)
• InChIKey: KRHYVTVIICTXFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.997292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6902084
• LogD (pH = 7.4): 2.7518306
• Log P: 2.7526772
• 摩尔折射率: 112.3125 cm^3
• 极化性: 41.422424 Å^3

Provided by Chembridge

• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.0