2,6-dimethyl-3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}imidazo[1,2-a]pyridine

• ChemBase编号: 437166
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: Cc1ccc2n(c1)c(c(n2)C)C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H20N4O/c1-12-6-7-16-19-13(2)17(22(16)11-12)18(23)21-10-9-20-8-4-5-15(20)14(21)3/h4-8,11,14H,9-10H2,1-3H3
• InChIKey: KJSVGCNJQKABIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}imidazo[1,2-a]pyridine
• IUPAC传统名: 2,6-dimethyl-3-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}imidazo[1,2-a]pyridine
• 别名: 2,6-dimethyl-3-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6962959
• LogD (pH = 7.4): 1.8136809
• Log P: 1.8154191
• 摩尔折射率: 90.9138 cm^3
• 极化性: 33.588097 Å^3
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.22
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 1