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

• ChemBase编号: 494718
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CN(c2c3c(ncn2)[nH]cc3)CCC1
• Canonical SMILES: Cc1cccc2c1nc([nH]2)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H20N6/c1-12-4-2-6-15-16(12)24-17(23-15)13-5-3-9-25(10-13)19-14-7-8-20-18(14)21-11-22-19/h2,4,6-8,11,13H,3,5,9-10H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: SUOHBQBPDGGDQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3590466
• LogD (pH = 7.4): 3.3470907
• Log P: 3.566815
• 摩尔折射率: 98.5381 cm^3
• 极化性: 38.315598 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 2.87
• LOG S: -5.18
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 2