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

• ChemBase编号: 691417
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2S/c1-3-26(13-16-8-5-4-6-9-16)22(27)19-15(2)18-20(24-14-25-21(18)29-19)23-12-17-10-7-11-28-17/h4-6,8-9,14,17H,3,7,10-13H2,1-2H3,(H,23,24,25)
• InChIKey: CIPKAAMSXVJGBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.51882
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8027136
• LogD (pH = 7.4): 3.8041627
• Log P: 3.8041813
• 摩尔折射率: 117.8353 cm^3
• 极化性: 44.093502 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.14
• LOG S: -5.12
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6