4-{[2-(4-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 645526
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ccc(cc1)OC)C)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1ccc(cc1)CCNc1ncnc2c1c(C)c(s2)C(=O)N(CC(C)C)C
• InChI: InChI=1S/C22H28N4O2S/c1-14(2)12-26(4)22(27)19-15(3)18-20(24-13-25-21(18)29-19)23-11-10-16-6-8-17(28-5)9-7-16/h6-9,13-14H,10-12H2,1-5H3,(H,23,24,25)
• InChIKey: IPHXJUQVMNNMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(4-methoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isobutyl-4-{[2-(4-methoxyphenyl)ethyl]amino}-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.011608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.4025354
• LogD (pH = 7.4): 4.404058
• Log P: 4.4040775
• 摩尔折射率: 119.7944 cm^3
• 极化性: 44.728268 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: 4.44
• LOG S: -5.42
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6