2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-imidazole

• ChemBase编号: 569739
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1n2c(=NCCC2)sc1
• Canonical SMILES: C1CCn2c(CN1)cc(n2)c1nccn1CCc1csc2=NCCCn12
• InChI: InChI=1S/C18H23N7S/c1-4-19-12-15-11-16(22-25(15)8-1)17-20-6-10-23(17)9-3-14-13-26-18-21-5-2-7-24(14)18/h6,10-11,13,19H,1-5,7-9,12H2
• InChIKey: CEGNYNIKKIHJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)imidazole
• 别名: 2-{1-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1H-imidazol-2-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9826503
• LogD (pH = 7.4): -1.0970896
• Log P: 0.4673413
• 摩尔折射率: 127.6077 cm^3
• 极化性: 40.212845 Å^3
• 极化表面积: 63.27 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: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.72
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4