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

• ChemBase编号: 721887
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)C)C
• InChI: InChI=1S/C20H25N5OS/c1-13(2)11-25(4)20(26)17-14(3)16-18(23-12-24-19(16)27-17)22-10-8-15-7-5-6-9-21-15/h5-7,9,12-13H,8,10-11H2,1-4H3,(H,22,23,24)
• InChIKey: FLMPFWVKLFCOQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.910074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1248167
• LogD (pH = 7.4): 3.369581
• Log P: 3.3738997
• 摩尔折射率: 110.5965 cm^3
• 极化性: 41.314335 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: 3.02
• LOG S: -5.11
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6