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

• ChemBase编号: 651011
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c(C(=O)N)ccc(n1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nc(C)ccc1C(=O)N
• InChI: InChI=1S/C18H21N5O3/c1-4-23-9-14-13(18(23)25)7-11(17(22-14)26-3)8-20-16-12(15(19)24)6-5-10(2)21-16/h5-7H,4,8-9H2,1-3H3,(H2,19,24)(H,20,21)
• InChIKey: AWNIJGSRHXXNAU-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-carboxamide
• IUPAC传统名: 2-[({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]-6-methylpyridine-3-carboxamide
• 别名: 2-{[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]amino}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.746175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23502076
• LogD (pH = 7.4): 0.8665794
• Log P: 0.88590604
• 摩尔折射率: 98.9635 cm^3
• 极化性: 35.90682 Å^3
• 极化表面积: 110.44 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 6