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

• ChemBase编号: 442228
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c(C#N)ccc(n1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nc(C)ccc1C#N
• InChI: InChI=1S/C18H19N5O2/c1-4-23-10-15-14(18(23)24)7-13(17(22-15)25-3)9-20-16-12(8-19)6-5-11(2)21-16/h5-7H,4,9-10H2,1-3H3,(H,20,21)
• InChIKey: LIGSVEHBIAYRAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2346183
• LogD (pH = 7.4): 1.2412763
• Log P: 1.241362
• 摩尔折射率: 95.6067 cm^3
• 极化性: 34.87304 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: 1.72
• LOG S: -3.39
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5