methyl 5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 818710
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1)SC)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)c1ccnc(n1)SC
• InChI: InChI=1S/C14H17N5O2S/c1-21-13(20)11-8-10-9-18(6-3-7-19(10)17-11)12-4-5-15-14(16-12)22-2/h4-5,8H,3,6-7,9H2,1-2H3
• InChIKey: JQIAZWBRUOURRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[2-(methylthio)pyrimidin-4-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9223443
• LogD (pH = 7.4): 2.2040784
• Log P: 2.2093363
• 摩尔折射率: 98.1125 cm^3
• 极化性: 32.035175 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.44
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4