2-[({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 663359
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc2c(cc1C#N)CCCC2)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C21H23N5O2/c1-3-26-12-18-16(21(26)27)9-15(20(25-18)28-2)11-23-19-14(10-22)8-13-6-4-5-7-17(13)24-19/h8-9H,3-7,11-12H2,1-2H3,(H,23,24)
• InChIKey: PSDCGAQEGXMIBQ-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]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-{[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.01122
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4277265
• LogD (pH = 7.4): 2.4360545
• Log P: 2.436162
• 摩尔折射率: 108.0736 cm^3
• 极化性: 39.583668 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: 2.94
• LOG S: -4.73
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5