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

• ChemBase编号: 499374
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c(c(ncc1)OC)C#N)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ccnc(c1C#N)OC)C1CCCC1
• InChI: InChI=1S/C21H23N5O3/c1-28-19-13(11-24-17-7-8-23-20(29-2)16(17)10-22)9-15-18(25-19)12-26(21(15)27)14-5-3-4-6-14/h7-9,14H,3-6,11-12H2,1-2H3,(H,23,24)
• InChIKey: DMJXPISJXNYEDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997635
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9477782
• LogD (pH = 7.4): 1.9501835
• Log P: 1.9502144
• 摩尔折射率: 109.143 cm^3
• 极化性: 40.43807 Å^3
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.84
• 极化表面积: 100.37 Å^2
• 可自由旋转的化学键: 6