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

• ChemBase编号: 599143
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(C#N)ccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1cccc(n1)C#N)C1CCCC1
• InChI: InChI=1S/C20H21N5O2/c1-27-19-13(11-22-18-8-4-5-14(10-21)23-18)9-16-17(24-19)12-25(20(16)26)15-6-2-3-7-15/h4-5,8-9,15H,2-3,6-7,11-12H2,1H3,(H,22,23)
• InChIKey: ZNOKMQKCCUMKJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997611
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4933043
• LogD (pH = 7.4): 2.4937305
• Log P: 2.493736
• 摩尔折射率: 102.3078 cm^3
• 极化性: 37.903427 Å^3
• 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5