1-{2-[({5,6-dimethylthieno[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: 567781
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H22N6OS/c1-11-12(2)26-18-16(11)17(20-10-21-18)19-8-14-7-15-9-23(13(3)25)5-4-6-24(15)22-14/h7,10H,4-6,8-9H2,1-3H3,(H,19,20,21)
• InChIKey: VEKZOWIDUMAMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({5,6-dimethylthieno[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-[({5,6-dimethylthieno[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]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.684664
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.72202
• LogD (pH = 7.4): 1.7301674
• Log P: 1.7302723
• 摩尔折射率: 115.2014 cm^3
• 极化性: 38.49874 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: 1.86
• LOG S: -3.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3