5-methyl-2-{1-[4-(pyridin-2-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 329023
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1c([nH]c2c1cc(cc2)C)C1CCN(c2nc(c3ncccc3)ccn2)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nccc(n1)c1ccccn1
• InChI: InChI=1S/C22H22N6/c1-15-5-6-18-20(14-15)26-21(25-18)16-8-12-28(13-9-16)22-24-11-7-19(27-22)17-4-2-3-10-23-17/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,25,26)
• InChIKey: INTGAAQXJMNOIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-{1-[4-(pyridin-2-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-{1-[4-(pyridin-2-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 5-methyl-2-{1-[4-(2-pyridinyl)-2-pyrimidinyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.652194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3670263
• LogD (pH = 7.4): 4.187425
• Log P: 4.2302656
• 摩尔折射率: 109.5208 cm^3
• 极化性: 43.872883 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.89
• LOG S: -5.6
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3