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

• ChemBase编号: 733884
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2
• InChI: InChI=1S/C18H27N5O3S/c1-13-14-16(19-4-3-6-23-7-10-26-11-8-23)21-12-22-18(14)27-15(13)17(24)20-5-9-25-2/h12H,3-11H2,1-2H3,(H,20,24)(H,19,21,22)
• InChIKey: YHVMMDVZVJTOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-4-{[3-(4-morpholinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5987015
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.75490093
• LogD (pH = 7.4): 0.7023702
• Log P: 0.8937634
• 摩尔折射率: 108.3252 cm^3
• 极化性: 40.45055 Å^3
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.94
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 8