N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 443449
• 分子式: C21H29N5OS2
• 平均质量: 431.61786
• 单一同位素质量: 431.18135257
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)C)C(=O)NCC(CN(C)C)(C)C)C
• Canonical SMILES: CN(CC(CNC(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)(C)C)C
• InChI: InChI=1S/C21H29N5OS2/c1-13-16-18(25-14(2)15-8-7-9-28-15)23-12-24-20(16)29-17(13)19(27)22-10-21(3,4)11-26(5)6/h7-9,12,14H,10-11H2,1-6H3,(H,22,27)(H,23,24,25)
• InChIKey: VQCAQLFPIJIVJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-{[1-(thiophen-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[3-(dimethylamino)-2,2-dimethylpropyl]-5-methyl-4-{[1-(2-thienyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85254276
• LogD (pH = 7.4): 2.2714403
• Log P: 4.184844
• 摩尔折射率: 122.8878 cm^3
• 极化性: 46.15444 Å^3
• 极化表面积: 70.15 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: 4.16
• LOG S: -4.62
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7