2,3,5-trimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 764584
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)CCNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H22N6/c1-11-5-6-15-16(9-11)23-17(22-15)7-8-20-18-10-12(2)21-19-13(3)14(4)24-25(18)19/h5-6,9-10,20H,7-8H2,1-4H3,(H,22,23)
• InChIKey: KWPLNKPIYJDMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3,5-trimethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3,5-trimethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• Acid pKa: 12.702656
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9326875
• LogD (pH = 7.4): 2.7779982
• Log P: 2.8255353
• 摩尔折射率: 110.0356 cm^3
• 极化性: 38.091858 Å^3
• 极化表面积: 70.9 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: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -6.01
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4