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

• ChemBase编号: 337050
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)N(C1COCC1)C
• InChI: InChI=1S/C20H23N5O2S/c1-12-5-4-6-14(24-12)9-21-18-16-13(2)17(28-19(16)23-11-22-18)20(26)25(3)15-7-8-27-10-15/h4-6,11,15H,7-10H2,1-3H3,(H,21,22,23)
• InChIKey: VHFJEKFZXDPGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-4-{[(6-methylpyridin-2-yl)methyl]amino}-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.490969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9091222
• LogD (pH = 7.4): 1.9249749
• Log P: 1.9251803
• 摩尔折射率: 110.3545 cm^3
• 极化性: 41.2976 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.22
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5