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

• ChemBase编号: 761985
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c12c(c(sc1ncnc2N(CCc1ncccc1)C)C(=O)NC(CC)C)C
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)c(ncn2)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C20H25N5OS/c1-5-13(2)24-19(26)17-14(3)16-18(22-12-23-20(16)27-17)25(4)11-9-15-8-6-7-10-21-15/h6-8,10,12-13H,5,9,11H2,1-4H3,(H,24,26)
• InChIKey: IUJVBRUKPMDIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-methyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(sec-butyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(sec-butyl)-5-methyl-4-{methyl[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.736366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5896208
• LogD (pH = 7.4): 3.8328073
• Log P: 3.8370914
• 摩尔折射率: 109.8818 cm^3
• 极化性: 41.31418 Å^3
• 极化表面积: 71.01 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: 3.32
• LOG S: -5.8
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6