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

• ChemBase编号: 555379
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2)C
• InChI: InChI=1S/C19H27N5O3S/c1-13-15-17(20-7-5-9-24-8-4-6-14(24)25)21-12-22-18(15)28-16(13)19(26)23(2)10-11-27-3/h12H,4-11H2,1-3H3,(H,20,21,22)
• InChIKey: LUXWJAKSAAOBHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.212936
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7882874
• LogD (pH = 7.4): 0.7898177
• Log P: 0.78983724
• 摩尔折射率: 111.3139 cm^3
• 极化性: 41.295002 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.72
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 8