1-[4-(quinazolin-4-yl)piperazin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 578477
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCc2cscc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCc1cscc1
• InChI: InChI=1S/C19H20N4OS/c24-18(6-5-15-7-12-25-13-15)22-8-10-23(11-9-22)19-16-3-1-2-4-17(16)20-14-21-19/h1-4,7,12-14H,5-6,8-11H2
• InChIKey: VUDMVWRPPCWFTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(quinazolin-4-yl)piperazin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(quinazolin-4-yl)piperazin-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: 4-{4-[3-(3-thienyl)propanoyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.194452
• LogD (pH = 7.4): 3.2600226
• Log P: 3.2609284
• 摩尔折射率: 100.2926 cm^3
• 极化性: 38.795685 Å^3
• 极化表面积: 49.33 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: 2.3
• LOG S: -3.73
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4