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

• ChemBase编号: 657994
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c2nc(N3CC(c4nc5c([nH]4)cccc5)CCC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N7/c1-14-10-22-21(26-19(14)16-11-23-27(2)12-16)28-9-5-6-15(13-28)20-24-17-7-3-4-8-18(17)25-20/h3-4,7-8,10-12,15H,5-6,9,13H2,1-2H3,(H,24,25)
• InChIKey: SQNWXDCYNVLROW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.277658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1349058
• LogD (pH = 7.4): 3.6326807
• Log P: 3.645855
• 摩尔折射率: 120.7991 cm^3
• 极化性: 43.30818 Å^3
• 极化表面积: 75.52 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: 3.15
• LOG S: -4.61
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3