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

• ChemBase编号: 642150
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C23H29N5O3S/c1-16-19-21(24-7-6-17-4-3-5-18(14-17)30-2)26-15-27-23(19)32-20(16)22(29)25-8-9-28-10-12-31-13-11-28/h3-5,14-15H,6-13H2,1-2H3,(H,25,29)(H,24,26,27)
• InChIKey: WSQGZZLQCWRMFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612841
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4703965
• LogD (pH = 7.4): 2.7316573
• Log P: 2.7362423
• 摩尔折射率: 128.2471 cm^3
• 极化性: 48.077522 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: 3.68
• LOG S: -4.36
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 8