5-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 411638
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H24N6OS/c1-21-7-3-9-23-14(11-21)10-15(20-23)16(24)18-6-4-13-12-25-17-19-5-2-8-22(13)17/h10,12H,2-9,11H2,1H3,(H,18,24)
• InChIKey: MDSYBFIGLBFBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.060438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1024995
• LogD (pH = 7.4): -0.47319785
• Log P: -0.2052707
• 摩尔折射率: 113.9244 cm^3
• 极化性: 37.90563 Å^3
• 极化表面积: 65.76 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: 0.73
• LOG S: -2.45
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 4