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

• ChemBase编号: 817030
• 分子式: C22H23N5OS2
• 平均质量: 437.58092
• 单一同位素质量: 437.13440238
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCc1nc(ccc1)C)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C22H23N5OS2/c1-4-16(17-9-6-10-29-17)27-20-18-14(3)19(30-22(18)25-12-24-20)21(28)23-11-15-8-5-7-13(2)26-15/h5-10,12,16H,4,11H2,1-3H3,(H,23,28)(H,24,25,27)
• InChIKey: YPDRZLASRASTFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.46806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.289052
• LogD (pH = 7.4): 4.375509
• Log P: 4.37673
• 摩尔折射率: 122.293 cm^3
• 极化性: 45.882496 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 4.17
• LOG S: -6.35
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6