3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 548156
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncnc2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C19H21N5OS/c1-14-17(26-13-22-14)6-7-18(25)23-8-10-24(11-9-23)19-15-4-2-3-5-16(15)20-12-21-19/h2-5,12-13H,6-11H2,1H3
• InChIKey: UQEKZZIGXJNEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[4-(quinazolin-4-yl)piperazin-1-yl]propan-1-one
• 别名: 4-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-piperazinyl}quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3362792
• LogD (pH = 7.4): 2.402179
• Log P: 2.4030888
• 摩尔折射率: 102.9248 cm^3
• 极化性: 39.67865 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.99
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4