3-[1-(1H-imidazol-1-yl)butan-2-yl]-6,8-dimethyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 824370
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(c(=O)c2c(nc1)c(cc(c2)C)C)C(Cn1cncc1)CC
• Canonical SMILES: CCC(n1cnc2c(c1=O)cc(cc2C)C)Cn1ccnc1
• InChI: InChI=1S/C17H20N4O/c1-4-14(9-20-6-5-18-10-20)21-11-19-16-13(3)7-12(2)8-15(16)17(21)22/h5-8,10-11,14H,4,9H2,1-3H3
• InChIKey: PAGIUKUVWVBYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-1-yl)butan-2-yl]-6,8-dimethyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(imidazol-1-yl)butan-2-yl]-6,8-dimethylquinazolin-4-one
• 别名: 3-[1-(1H-imidazol-1-ylmethyl)propyl]-6,8-dimethylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2851417
• LogD (pH = 7.4): 2.7541533
• Log P: 2.821285
• 摩尔折射率: 88.7618 cm^3
• 极化性: 32.282665 Å^3
• 极化表面积: 50.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.22
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 4