6,7-dimethyl-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 856553
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H23N5O/c1-13-4-5-16-18(14(13)2)23-17(22-16)12-24-10-6-15(7-11-24)25-19-20-8-3-9-21-19/h3-5,8-9,15H,6-7,10-12H2,1-2H3,(H,22,23)
• InChIKey: RIIFBHVKIPOBDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-3H-1,3-benzodiazole
• 别名: 6,7-dimethyl-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.074346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4755056
• LogD (pH = 7.4): 2.6237235
• Log P: 2.708397
• 摩尔折射率: 97.5151 cm^3
• 极化性: 38.51463 Å^3
• 极化表面积: 66.93 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: 2.85
• LOG S: -3.09
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4