1-{2-[({thieno[3,2-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: 334156
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c12n(nc(c1)CNc1c3sccc3ncn1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1scc2
• InChI: InChI=1S/C16H18N6OS/c1-11(23)21-4-2-5-22-13(9-21)7-12(20-22)8-17-16-15-14(3-6-24-15)18-10-19-16/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,17,18,19)
• InChIKey: NSRVLCVZZOPECY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.511264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.58066654
• LogD (pH = 7.4): 0.58926755
• Log P: 0.5893783
• 摩尔折射率: 104.7793 cm^3
• 极化性: 35.6326 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.11
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3