5-methyl-4-{methyl[2-(4-methylphenoxy)ethyl]amino}-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 380217
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c12c(c(sc1ncnc2N(CCOc1ccc(cc1)C)C)C(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)c1sc2c(c1C)c(ncn2)N(CCOc1ccc(cc1)C)C)C
• InChI: InChI=1S/C21H26N4O2S/c1-13(2)24-20(26)18-15(4)17-19(22-12-23-21(17)28-18)25(5)10-11-27-16-8-6-14(3)7-9-16/h6-9,12-13H,10-11H2,1-5H3,(H,24,26)
• InChIKey: ZISPKZYCNGPIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{methyl[2-(4-methylphenoxy)ethyl]amino}-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-isopropyl-5-methyl-4-{methyl[2-(4-methylphenoxy)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-isopropyl-5-methyl-4-{methyl[2-(4-methylphenoxy)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.739762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.645548
• LogD (pH = 7.4): 4.6467395
• Log P: 4.6467547
• 摩尔折射率: 114.3183 cm^3
• 极化性: 42.88991 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.95
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6