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

• ChemBase编号: 371558
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)CC1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H20N6/c1-2-6-16-15(5-1)23-17(24-16)10-13-4-3-9-25(11-13)19-14-7-8-20-18(14)21-12-22-19/h1-2,5-8,12-13H,3-4,9-11H2,(H,23,24)(H,20,21,22)
• InChIKey: RPZIWOSSUQDYLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.479885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.998397
• LogD (pH = 7.4): 2.9468958
• Log P: 3.1640413
• 摩尔折射率: 98.149 cm^3
• 极化性: 38.3958 Å^3
• 极化表面积: 73.49 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.07
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3