3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 711731
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-2-16-17-8-5-9-21(17)10-11-23(16)18(24)12-22-13-20-15-7-4-3-6-14(15)19(22)25/h3-9,13,16H,2,10-12H2,1H3
• InChIKey: URSICFGNMQEJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxoethyl)quinazolin-4-one
• 别名: 3-[2-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.13052
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7812783
• LogD (pH = 7.4): 1.7824032
• Log P: 1.7824175
• 摩尔折射率: 96.6157 cm^3
• 极化性: 35.655384 Å^3
• 极化表面积: 57.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.21
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3