1-methyl-2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 860744
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(c2c3c(ncn2)[nH]cc3)CC1
• Canonical SMILES: Cn1c(nc2c1cccc2)C1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H20N6/c1-24-16-5-3-2-4-15(16)23-18(24)13-7-10-25(11-8-13)19-14-6-9-20-17(14)21-12-22-19/h2-6,9,12-13H,7-8,10-11H2,1H3,(H,20,21,22)
• InChIKey: ZDEJVIUFBGEUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1,3-benzodiazole
• 别名: 4-[4-(1-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.562931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1276538
• LogD (pH = 7.4): 2.9135418
• Log P: 3.121162
• 摩尔折射率: 98.5476 cm^3
• 极化性: 38.312714 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.15
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2