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

• ChemBase编号: 859115
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CC(c1sc(c(n1)C)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C18H24N4OS/c1-10(2)18-21-12(4)16(24-18)17(23)19-9-15-20-11(3)13-7-5-6-8-14(13)22-15/h10H,5-9H2,1-4H3,(H,19,23)
• InChIKey: RAKQYJWYHXXNBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.624043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1041837
• LogD (pH = 7.4): 3.1043754
• Log P: 3.104378
• 摩尔折射率: 95.6967 cm^3
• 极化性: 36.067806 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 3.1
• LOG S: -4.36
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4