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

• ChemBase编号: 390113
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)O
• InChI: InChI=1S/C19H23N5O2S/c1-3-14(25)10-22-18(26)16-12(2)15-17(23-11-24-19(15)27-16)21-9-7-13-6-4-5-8-20-13/h4-6,8,11,14,25H,3,7,9-10H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: GSFDKVVFRNEGQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4158325
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9058143
• LogD (pH = 7.4): 2.1505969
• Log P: 2.1549158
• 摩尔折射率: 107.1907 cm^3
• 极化性: 40.113503 Å^3
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.15
• LOG S: -5.21
• 极化表面积: 100.03 Å^2
• 可自由旋转的化学键: 7