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

• ChemBase编号: 435958
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc2c(c(n1)C)CCCC2)c1n(ccn1)C
• Canonical SMILES: Cc1nc(nc2c1CCCC2)Cn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C23H24N6/c1-16-18-10-6-7-11-19(18)27-20(26-16)14-29-15-25-21(17-8-4-3-5-9-17)22(29)23-24-12-13-28(23)2/h3-5,8-9,12-13,15H,6-7,10-11,14H2,1-2H3
• InChIKey: CFXOOGCXGDFXFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.519366
• LogD (pH = 7.4): 3.833423
• Log P: 3.8394794
• 摩尔折射率: 123.9418 cm^3
• 极化性: 44.78401 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.64
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4