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

• ChemBase编号: 843852
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)NCCN1CCOCC1
• InChI: InChI=1S/C23H29N5O2S/c1-17-19-21(24-9-5-8-18-6-3-2-4-7-18)26-16-27-23(19)31-20(17)22(29)25-10-11-28-12-14-30-15-13-28/h2-4,6-7,16H,5,8-15H2,1H3,(H,25,29)(H,24,26,27)
• InChIKey: KHWPMHMZTSBBAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612897
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0726242
• LogD (pH = 7.4): 3.333897
• Log P: 3.3384821
• 摩尔折射率: 126.3849 cm^3
• 极化性: 47.388485 Å^3
• 极化表面积: 79.38 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: 5
• 质子供体: 2
• Log P: 4.14
• LOG S: -4.87
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9