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

• ChemBase编号: 750905
• 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)NCCCC)C
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(ncn2)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H25N5OS/c1-4-5-10-22-19(26)17-14(2)16-18(23-13-24-20(16)27-17)25(3)12-9-15-8-6-7-11-21-15/h6-8,11,13H,4-5,9-10,12H2,1-3H3,(H,22,26)
• InChIKey: VPAMEADCFPDBRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.8650851
• 摩尔折射率: 110.064 cm^3
• 极化性: 41.31417 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.625552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6176124
• LogD (pH = 7.4): 3.860801

Provided by Chembridge

• Log P: 3.54
• LOG S: -6.21
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1