2,3,5-trimethyl-7-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 616909
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1Cc2n(nc(c2)C)CCC1)C
• Canonical SMILES: Cc1cc(N2CCCn3c(C2)cc(n3)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6/c1-11-9-16(23-17(18-11)13(3)14(4)20-23)21-6-5-7-22-15(10-21)8-12(2)19-22/h8-9H,5-7,10H2,1-4H3
• InChIKey: HJEWOWQCTTYTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5-trimethyl-7-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 2,3,5-trimethyl-7-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}pyrazolo[1,5-a]pyrimidine
• 别名: 2-methyl-5-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7175053
• LogD (pH = 7.4): 1.7185946
• Log P: 1.7186085
• 摩尔折射率: 112.5611 cm^3
• 极化性: 33.527397 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 1