N-butyl-4-{[(2-methoxyphenyl)methyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 856889
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(OC)cccc1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccc1OC)C
• InChI: InChI=1S/C21H26N4O2S/c1-5-6-11-25(3)21(26)18-14(2)17-19(23-13-24-20(17)28-18)22-12-15-9-7-8-10-16(15)27-4/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,23,24)
• InChIKey: PTGPHRWWXORCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-{[(2-methoxyphenyl)methyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-butyl-4-{[(2-methoxyphenyl)methyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-butyl-4-[(2-methoxybenzyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.359436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.193595
• LogD (pH = 7.4): 4.194994
• Log P: 4.195012
• 摩尔折射率: 115.1688 cm^3
• 极化性: 42.962677 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.92
• LOG S: -4.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5