2,8-dimethyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline

• ChemBase编号: 733419
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: C(=O)(N1Cc2n(ccc2)CC1)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)N2CCn3c(C2)ccc3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H19N3O/c1-13-5-3-7-16-17(11-14(2)20-18(13)16)19(23)22-10-9-21-8-4-6-15(21)12-22/h3-8,11H,9-10,12H2,1-2H3
• InChIKey: PPKHIKVURPFMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• IUPAC传统名: 2,8-dimethyl-4-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}quinoline
• 别名: 4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-2,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8464427
• LogD (pH = 7.4): 2.8501465
• Log P: 2.850194
• 摩尔折射率: 90.6604 cm^3
• 极化性: 35.424995 Å^3
• 极化表面积: 38.13 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: 3.02
• LOG S: -4.01
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1