N-benzyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 357466
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCc1ccccc1)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccc1)CC
• InChI: InChI=1S/C20H24N4O2S/c1-4-15(11-26-3)24-18-16-13(2)17(27-20(16)23-12-22-18)19(25)21-10-14-8-6-5-7-9-14/h5-9,12,15H,4,10-11H2,1-3H3,(H,21,25)(H,22,23,24)
• InChIKey: DNXLIOHHZXRNMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-benzyl-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-benzyl-4-{[1-(methoxymethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.597115
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.695823
• LogD (pH = 7.4): 3.6972125
• Log P: 3.69723
• 摩尔折射率: 109.9216 cm^3
• 极化性: 41.139835 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -4.95
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6