6-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N,1-trimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 479247
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2Cc3n(c(cc3CC2)C(=O)N(C)C)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CN(C(=O)c1cc2c(n1C)CN(CC2)C(=O)c1cc(C)c([nH]c1=O)C)C
• InChI: InChI=1S/C19H24N4O3/c1-11-8-14(17(24)20-12(11)2)18(25)23-7-6-13-9-15(19(26)21(3)4)22(5)16(13)10-23/h8-9H,6-7,10H2,1-5H3,(H,20,24)
• InChIKey: FMIJOYUCINHYPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N,N,1-trimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N,N,1-trimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N,N,1-trimethyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.002513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10413659
• LogD (pH = 7.4): -0.10423112
• Log P: -0.10413504
• 摩尔折射率: 102.0408 cm^3
• 极化性: 37.074726 Å^3
• 极化表面积: 74.65 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: 3
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.77
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 2