3-(4-methyl-1,3-thiazol-5-yl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]propanamide

• ChemBase编号: 451350
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H24N4OS/c1-12-14-5-3-4-6-15(14)22-17(21-12)9-10-19-18(23)8-7-16-13(2)20-11-24-16/h11H,3-10H2,1-2H3,(H,19,23)
• InChIKey: HKCVFVUMTAJJFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.201282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3676655
• LogD (pH = 7.4): 2.3683784
• Log P: 2.3683877
• 摩尔折射率: 95.5604 cm^3
• 极化性: 36.341625 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: 1.94
• LOG S: -3.37
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6