1-[2-({[2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase编号: 614853
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12n(nc(c1)CNc1nc(ncc1)SC)CCCN(C2)C(=O)C
• Canonical SMILES: CSc1nccc(n1)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C15H20N6OS/c1-11(22)20-6-3-7-21-13(10-20)8-12(19-21)9-17-14-4-5-16-15(18-14)23-2/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,17,18)
• InChIKey: CLKBJDOFAMWSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC传统名: 1-[2-({[2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(methylthio)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.426538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29195014
• LogD (pH = 7.4): 0.62771297
• Log P: 0.63450634
• 摩尔折射率: 104.5161 cm^3
• 极化性: 34.38532 Å^3
• 极化表面积: 75.94 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: 0.85
• LOG S: -2.35
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4