3-(1,3-benzothiazol-5-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

• ChemBase编号: 783834
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)Nc1cc2ncsc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)ncs2)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H21N5OS/c1-12-14-4-2-3-5-15(14)24-18(22-12)8-9-20-19(25)23-13-6-7-17-16(10-13)21-11-26-17/h6-7,10-11H,2-5,8-9H2,1H3,(H2,20,23,25)
• InChIKey: KUTCMJOTTUQRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-benzothiazol-5-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
• IUPAC传统名: 3-(1,3-benzothiazol-5-yl)-1-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea
• 别名: N-1,3-benzothiazol-5-yl-N'-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.047346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2876995
• LogD (pH = 7.4): 3.28819
• Log P: 3.288197
• 摩尔折射率: 102.702 cm^3
• 极化性: 39.52663 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 3.09
• LOG S: -4.52
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4