1-({5-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 477596
• 分子式: C16H24N8OS
• 平均质量: 376.47976
• 单一同位素质量: 376.17937843
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(c1nc(nc(c1)N)SC)C2
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C16H24N8OS/c1-22(2)16(25)18-9-11-7-12-10-23(5-4-6-24(12)21-11)14-8-13(17)19-15(20-14)26-3/h7-8H,4-6,9-10H2,1-3H3,(H,18,25)(H2,17,19,20)
• InChIKey: JRWQOFNUYQKETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[6-amino-2-(methylthio)pyrimidin-4-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.257741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7764333
• LogD (pH = 7.4): 0.56569654
• Log P: 0.92543423
• 摩尔折射率: 117.3382 cm^3
• 极化性: 38.443153 Å^3
• 极化表面积: 105.2 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: 2
• Log P: 0.43
• LOG S: -2.31
• 极化表面积: 105.2 Å^2
• 可自由旋转的化学键: 4