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

• ChemBase编号: 740380
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1(c(ncc1)c1ccc(n2cncc2)cc1)Cc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(nc2c1CCCC2)Cn1ccnc1c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C22H22N6/c1-16-19-4-2-3-5-20(19)26-21(25-16)14-27-13-11-24-22(27)17-6-8-18(9-7-17)28-12-10-23-15-28/h6-13,15H,2-5,14H2,1H3
• InChIKey: ZADYVZWXLAAJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-4-methyl-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-({2-[4-(imidazol-1-yl)phenyl]imidazol-1-yl}methyl)-4-methyl-5,6,7,8-tetrahydroquinazoline
• 别名: 2-({2-[4-(1H-imidazol-1-yl)phenyl]-1H-imidazol-1-yl}methyl)-4-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): 2.335219
• LogD (pH = 7.4): 3.509744
• Log P: 3.5713606
• 摩尔折射率: 129.397 cm^3
• 极化性: 42.318493 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 3.28
• LOG S: -4.7
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4