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

• ChemBase编号: 583253
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C24H31N5O3S/c1-17-20-22(25-9-7-18-5-3-6-19(15-18)31-2)27-16-28-24(20)33-21(17)23(30)26-8-4-10-29-11-13-32-14-12-29/h3,5-6,15-16H,4,7-14H2,1-2H3,(H,26,30)(H,25,27,28)
• InChIKey: JPUQCURDQQPFFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629955
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.363754
• LogD (pH = 7.4): 2.6724072
• Log P: 2.796202
• 摩尔折射率: 133.1125 cm^3
• 极化性: 49.91519 Å^3
• 极化表面积: 88.61 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: 6
• 质子供体: 2
• Log P: 3.89
• LOG S: -4.74
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 9