1-[4-(7-methoxy-4-methylquinazolin-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase编号: 530928
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CCN(C(=O)C(C)(C)C)CC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-15-7-6-14(25-5)12-16(15)21-18(20-13)23-10-8-22(9-11-23)17(24)19(2,3)4/h6-7,12H,8-11H2,1-5H3
• InChIKey: UOOSCJFPQLRCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(7-methoxy-4-methylquinazolin-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-[4-(7-methoxy-4-methylquinazolin-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• 别名: 2-[4-(2,2-dimethylpropanoyl)piperazin-1-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): 2.8845985
• LogD (pH = 7.4): 3.0564299
• Log P: 3.0591416
• 摩尔折射率: 98.2535 cm^3
• 极化性: 38.515873 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.84
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3