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

• ChemBase编号: 409946
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cnc(nc1)N1CCCCC1)c1c[nH]nc1
• Canonical SMILES: C1CCN(CC1)c1ncc(cn1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C19H24N8/c1-2-5-27(6-3-1)19-20-8-14(9-21-19)12-26-7-4-16-17(13-26)25-18(24-16)15-10-22-23-11-15/h8-11H,1-7,12-13H2,(H,22,23)(H,24,25)
• InChIKey: GGKXXQIITJLKGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30054617
• LogD (pH = 7.4): 1.1874038
• Log P: 1.3759456
• 摩尔折射率: 116.9133 cm^3
• 极化性: 39.725395 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.16
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4