2-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)quinolin-8-ol

• ChemBase编号: 424255
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: N1(C(c2n(ccc2)CC1)C)Cc1nc2c(O)cccc2cc1
• Canonical SMILES: Oc1cccc2c1nc(cc2)CN1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H19N3O/c1-13-16-5-3-9-20(16)10-11-21(13)12-15-8-7-14-4-2-6-17(22)18(14)19-15/h2-9,13,22H,10-12H2,1H3
• InChIKey: OJPYOFYGHIGGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)quinolin-8-ol
• IUPAC传统名: 2-({1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)quinolin-8-ol
• 别名: 2-[(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.315782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0350199
• LogD (pH = 7.4): 2.9903834
• Log P: 3.0432882
• 摩尔折射率: 86.5761 cm^3
• 极化性: 34.817196 Å^3
• 极化表面积: 41.29 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: 3.38
• LOG S: -2.64
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 2