2-{[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]methyl}-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 530081
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n(Cc2nc3c([nH]2)cc(c(c3)C)C)ccn1)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H18N6O/c1-11-6-14-15(7-12(11)2)23-16(22-14)10-24-5-4-19-17(24)13-8-20-18(25-3)21-9-13/h4-9H,10H2,1-3H3,(H,22,23)
• InChIKey: AZUJLHVVSQWQCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]methyl}-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[2-(2-methoxypyrimidin-5-yl)imidazol-1-yl]methyl}-5,6-dimethyl-1H-1,3-benzodiazole
• 别名: 2-{[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]methyl}-5,6-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.517048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7016029
• LogD (pH = 7.4): 2.771674
• Log P: 2.811567
• 摩尔折射率: 105.0171 cm^3
• 极化性: 37.350307 Å^3
• 极化表面积: 81.51 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.65
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 4