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

• ChemBase编号: 682717
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CCC(c3nc4c([nH]3)cccc4)CC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCC(CC1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H23N7/c1-14-16(13-27(2)26-14)17-7-10-22-21(25-17)28-11-8-15(9-12-28)20-23-18-5-3-4-6-19(18)24-20/h3-7,10,13,15H,8-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: PRNSOASAGLYXPI-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}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperidin-4-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.384854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5292394
• LogD (pH = 7.4): 3.09123
• Log P: 3.1078963
• 摩尔折射率: 120.5034 cm^3
• 极化性: 43.30611 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: 2.77
• LOG S: -4.29
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 3