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

• ChemBase编号: 677940
• 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(c1c(c(nc3c1CCCC3)N)C#N)c2)OC)C(C)C
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1c1c(C#N)c(N)nc2c1CCCC2)C(C)C
• InChI: InChI=1S/C21H23N5O2/c1-11(2)26-10-17-13(21(26)27)8-14(20(25-17)28-3)18-12-6-4-5-7-16(12)24-19(23)15(18)9-22/h8,11H,4-7,10H2,1-3H3,(H2,23,24)
• InChIKey: BZLKUZMDDUJPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-methoxy-5-oxo-6-(propan-2-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-{6-isopropyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-(6-isopropyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.006971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4686954
• LogD (pH = 7.4): 2.4737206
• Log P: 2.4737852
• 摩尔折射率: 107.5226 cm^3
• 极化性: 40.93227 Å^3
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.08
• 极化表面积: 105.13 Å^2
• 可自由旋转的化学键: 3