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

• ChemBase编号: 416113
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C21H24N4O3S/c1-13-17-19(22-11-16-4-3-9-28-16)24-12-25-21(17)29-18(13)20(26)23-10-14-5-7-15(27-2)8-6-14/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,23,26)(H,22,24,25)
• InChIKey: WJYXYPBZOMKMLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.620119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0645368
• LogD (pH = 7.4): 3.0660071
• Log P: 3.066026
• 摩尔折射率: 114.6532 cm^3
• 极化性: 42.947258 Å^3
• 极化表面积: 85.37 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: 3.62
• LOG S: -5.57
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6