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

• ChemBase编号: 645666
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(c3nc4c([nH]3)ccc(c4)C)CC2)ncc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C22H25N7/c1-14-4-5-19-20(12-14)25-21(24-19)16-7-10-29(11-8-16)22-23-9-6-18(26-22)17-13-28(3)27-15(17)2/h4-6,9,12-13,16H,7-8,10-11H2,1-3H3,(H,24,25)
• InChIKey: BPLSUIDMJOEZIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7582006
• LogD (pH = 7.4): 3.5784788
• Log P: 3.6213176
• 摩尔折射率: 125.5446 cm^3
• 极化性: 45.0702 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: 3.27
• LOG S: -4.82
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3