6-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-N,N,1-trimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 341839
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1Cc2n(c(cc2CC1)C(=O)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cc2c(n1C)CN(CC2)C(=O)c1nc2n(c1F)cccc2)C
• InChI: InChI=1S/C19H20FN5O2/c1-22(2)18(26)13-10-12-7-9-24(11-14(12)23(13)3)19(27)16-17(20)25-8-5-4-6-15(25)21-16/h4-6,8,10H,7,9,11H2,1-3H3
• InChIKey: KEYOATLWORXZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-N,N,1-trimethyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-N,N,1-trimethyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)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

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6807024
• LogD (pH = 7.4): 0.6807738
• Log P: 0.68077475
• 摩尔折射率: 100.8116 cm^3
• 极化性: 36.245213 Å^3
• 极化表面积: 62.85 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: 0
• Log P: -1.42
• LOG S: -1.99
• 极化表面积: 62.85 Å^2
• 可自由旋转的化学键: 2