1-(3-{[6-(azocane-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one

• ChemBase编号: 411873
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H31N5O2S/c1-16-18-20(23-10-8-14-26-13-7-9-17(26)28)24-15-25-21(18)30-19(16)22(29)27-11-5-3-2-4-6-12-27/h15H,2-14H2,1H3,(H,23,24,25)
• InChIKey: SWVQMCUUASGPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[6-(azocane-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• IUPAC传统名: 1-(3-{[6-(azocane-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}propyl)pyrrolidin-2-one
• 别名: 1-(3-{[6-(1-azocanylcarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}propyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.212791
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5747678
• LogD (pH = 7.4): 2.5762968
• Log P: 2.576316
• 摩尔折射率: 121.6144 cm^3
• 极化性: 45.359283 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.63
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6