N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 827817
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H24N4OS/c1-3-6-17-22-15(11-24-17)18(23)19-10-9-16-20-12(2)13-7-4-5-8-14(13)21-16/h11H,3-10H2,1-2H3,(H,19,23)
• InChIKey: RXUJKVIPXLVKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6124115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1911805
• LogD (pH = 7.4): 3.1915202
• Log P: 3.1915245
• 摩尔折射率: 95.675 cm^3
• 极化性: 36.14612 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.26
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6