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

• ChemBase编号: 381797
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CCC(c3nc4c([nH]3)cccc4)CC2)ncc1
• Canonical SMILES: Cn1nc(c(c1C)c1ccnc(n1)N1CCC(CC1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H25N7/c1-14-20(15(2)28(3)27-14)19-8-11-23-22(26-19)29-12-9-16(10-13-29)21-24-17-6-4-5-7-18(17)25-21/h4-8,11,16H,9-10,12-13H2,1-3H3,(H,24,25)
• InChIKey: CTXLXEQECGCGGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.36

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.384854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.727859
• LogD (pH = 7.4): 3.2907794
• Log P: 3.3074577
• 摩尔折射率: 125.6531 cm^3
• 极化性: 45.06978 Å^3
• 极化表面积: 75.52 Å^2