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

• ChemBase编号: 657703
• 分子式: C22H31N5O3S
• 平均质量: 445.57824
• 单一同位素质量: 445.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H31N5O3S/c1-14-17-19(23-8-5-10-27-9-4-6-16(27)28)24-13-25-21(17)31-18(14)20(29)26-15-7-11-30-22(2,3)12-15/h13,15H,4-12H2,1-3H3,(H,26,29)(H,23,24,25)
• InChIKey: JDSGKNCRCZTZND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2699062
• LogD (pH = 7.4): 1.2714547
• Log P: 1.2714745
• 摩尔折射率: 122.9062 cm^3
• 极化性: 46.07701 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.68
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 7