2-{1-[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 518752
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(c2nc(N3CCC(c4nc5c([nH]4)cccc5)CC3)ncc2OC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)N1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N7O/c1-27-17(7-10-23-27)19-18(29-2)13-22-21(26-19)28-11-8-14(9-12-28)20-24-15-5-3-4-6-16(15)25-20/h3-7,10,13-14H,8-9,11-12H2,1-2H3,(H,24,25)
• InChIKey: WJGYRJNAEGKXPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[5-methoxy-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.384854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.159954
• LogD (pH = 7.4): 2.7221866
• Log P: 2.738856
• 摩尔折射率: 122.2526 cm^3
• 极化性: 44.040504 Å^3
• 极化表面积: 84.75 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: 1
• Log P: 2.99
• LOG S: -4.59
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 4