5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 355004
• 分子式: C22H27N5O2S2
• 平均质量: 457.61208
• 单一同位素质量: 457.16061713
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCCCN1C(=O)CCC1)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H27N5O2S2/c1-3-15(16-7-5-12-30-16)26-20-18-14(2)19(31-22(18)25-13-24-20)21(29)23-9-6-11-27-10-4-8-17(27)28/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,23,29)(H,24,25,26)
• InChIKey: KOXLNCLEIOKTCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1882524
• LogD (pH = 7.4): 3.1895716
• Log P: 3.1895885
• 摩尔折射率: 125.819 cm^3
• 极化性: 46.986504 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.97
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8