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

• ChemBase编号: 662211
• 分子式: C20H31N5O2S
• 平均质量: 405.55744
• 单一同位素质量: 405.21984626
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2)C
• InChI: InChI=1S/C20H31N5O2S/c1-14(2)5-7-22-19(26)17-15(3)16-18(23-13-24-20(16)28-17)21-6-4-8-25-9-11-27-12-10-25/h13-14H,4-12H2,1-3H3,(H,22,26)(H,21,23,24)
• InChIKey: YINPTDFVUHFWPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.22

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.63053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9029891
• LogD (pH = 7.4): 2.3602629
• Log P: 2.551657
• 摩尔折射率: 115.7039 cm^3
• 极化性: 43.404938 Å^3
• 极化表面积: 79.38 Å^2