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

• ChemBase编号: 605295
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(c(ncn1CCc1nc2c(c(n1)C)CCCC2)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1nc(CCn2cnc(c2c2[nH]ccn2)c2ccccc2)nc2c1CCCC2
• InChI: InChI=1S/C23H24N6/c1-16-18-9-5-6-10-19(18)28-20(27-16)11-14-29-15-26-21(17-7-3-2-4-8-17)22(29)23-24-12-13-25-23/h2-4,7-8,12-13,15H,5-6,9-11,14H2,1H3,(H,24,25)
• InChIKey: KTDOFUJUQMZXSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.025622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.402969
• LogD (pH = 7.4): 3.7864754
• Log P: 3.794673
• 摩尔折射率: 123.7445 cm^3
• 极化性: 44.786476 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.97
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5