N-benzyl-N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 709453
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C21H24N4O2S/c1-14-17-19(22-11-16-9-6-10-27-16)23-13-24-20(17)28-18(14)21(26)25(2)12-15-7-4-3-5-8-15/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,22,23,24)
• InChIKey: NGPLPYQZCWCAOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-benzyl-N,5-dimethyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-benzyl-N,5-dimethyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.519041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4459033
• LogD (pH = 7.4): 3.4473548
• Log P: 3.4473734
• 摩尔折射率: 113.0867 cm^3
• 极化性: 42.254314 Å^3
• 极化表面积: 67.35 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: 3.61
• LOG S: -5.16
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6