1-{2-[({2-methylthieno[2,3-d]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: 544948
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12n(nc(c1)CNc1c3c(nc(n1)C)scc3)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H20N6OS/c1-11-19-16(15-4-7-25-17(15)20-11)18-9-13-8-14-10-22(12(2)24)5-3-6-23(14)21-13/h4,7-8H,3,5-6,9-10H2,1-2H3,(H,18,19,20)
• InChIKey: SNSZIMZCDBDXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({2-methylthieno[2,3-d]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-methylthieno[2,3-d]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-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.0741129
• LogD (pH = 7.4): 1.1969855
• Log P: 1.198805
• 摩尔折射率: 109.7283 cm^3
• 极化性: 36.748863 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.021534
• 质子受体: 5
• 质子供体: 1