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

• ChemBase编号: 378938
• 分子式: C24H31N5O4S
• 平均质量: 485.59904
• 单一同位素质量: 485.2096755
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2
• InChI: InChI=1S/C24H31N5O4S/c1-16-19-22(25-8-5-9-29-10-12-33-13-11-29)27-15-28-24(19)34-21(16)23(30)26-14-17-6-4-7-18(31-2)20(17)32-3/h4,6-7,15H,5,8-14H2,1-3H3,(H,26,30)(H,25,27,28)
• InChIKey: MQLXTRNLBDRPEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.528426
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.7012117
• LogD (pH = 7.4): 2.158478
• Log P: 2.3498695
• 摩尔折射率: 134.8207 cm^3
• 极化性: 50.68519 Å^3
• 极化表面积: 97.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.05
• 极化表面积: 97.84 Å^2
• 可自由旋转的化学键: 8