4-methyl-2-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 728467
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c1(n(Cc2nc3c(c(n2)C)CCCC3)ccn1)c1c(ccs1)C
• Canonical SMILES: Cc1nc(nc2c1CCCC2)Cn1ccnc1c1sccc1C
• InChI: InChI=1S/C18H20N4S/c1-12-7-10-23-17(12)18-19-8-9-22(18)11-16-20-13(2)14-5-3-4-6-15(14)21-16/h7-10H,3-6,11H2,1-2H3
• InChIKey: AHIRFPAVNGAINU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-methyl-2-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}-5,6,7,8-tetrahydroquinazoline
• 别名: 4-methyl-2-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.751061
• LogD (pH = 7.4): 4.0047584
• Log P: 4.0094247
• 摩尔折射率: 103.3797 cm^3
• 极化性: 35.64082 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.62
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3