5-ethyl-6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 592584
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c12c(c(c(s1)C)CC)c(ncn2)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H23N5OS/c1-3-15-13(2)26-19-16(15)17(22-12-23-19)21-11-14-5-4-6-20-18(14)24-7-9-25-10-8-24/h4-6,12H,3,7-11H2,1-2H3,(H,21,22,23)
• InChIKey: DGFONADTCRRCCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-6-methyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-ethyl-6-methyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.615599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2810657
• LogD (pH = 7.4): 3.9330063
• Log P: 3.9551105
• 摩尔折射率: 107.4931 cm^3
• 极化性: 39.556545 Å^3
• 极化表面积: 63.17 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.61
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5