5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 418416
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cnc(nc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H20N6/c1-2-5-21(4-1)15-16-7-12(8-17-15)9-20-6-3-13-14(10-20)19-11-18-13/h7-8,11H,1-6,9-10H2,(H,18,19)
• InChIKey: HLLCBPLRXZUPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2618974
• LogD (pH = 7.4): 0.32187033
• Log P: 0.6024227
• 摩尔折射率: 83.5233 cm^3
• 极化性: 30.80493 Å^3
• 极化表面积: 60.94 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: 0.41
• LOG S: -0.62
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3