7-methoxy-4-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinazoline

• ChemBase编号: 513356
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC2N(CC1)CCC2
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C17H22N4O/c1-12-15-6-5-14(22-2)10-16(15)19-17(18-12)21-9-8-20-7-3-4-13(20)11-21/h5-6,10,13H,3-4,7-9,11H2,1-2H3
• InChIKey: KDESNRZSJXXJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-4-methyl-2-{octahydropyrrolo[1,2-a]piperazin-2-yl}quinazoline
• IUPAC传统名: 2-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-7-methoxy-4-methylquinazoline
• 别名: 2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-7-methoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7147281
• LogD (pH = 7.4): 0.8956137
• Log P: 2.4982755
• 摩尔折射率: 87.4911 cm^3
• 极化性: 34.434227 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2