5-methyl-N-[2-(morpholin-4-yl)ethyl]-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 515937
• 分子式: C21H27N5O2S2
• 平均质量: 445.60138
• 单一同位素质量: 445.16061713
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCCN1CCOCC1)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C21H27N5O2S2/c1-3-15(16-5-4-12-29-16)25-19-17-14(2)18(30-21(17)24-13-23-19)20(27)22-6-7-26-8-10-28-11-9-26/h4-5,12-13,15H,3,6-11H2,1-2H3,(H,22,27)(H,23,24,25)
• InChIKey: PZHYFDCBNAOHSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(morpholin-4-yl)ethyl]-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(morpholin-4-yl)ethyl]-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[2-(4-morpholinyl)ethyl]-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.601341
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1917384
• LogD (pH = 7.4): 3.4526532
• Log P: 3.457231
• 摩尔折射率: 122.8616 cm^3
• 极化性: 46.144497 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.6
• LOG S: -4.0
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7