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

• ChemBase编号: 646554
• 分子式: C20H25N5O2S2
• 平均质量: 431.5748
• 单一同位素质量: 431.14496707
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)C)C(=O)NCCN1CCOCC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)NCCN1CCOCC1
• InChI: InChI=1S/C20H25N5O2S2/c1-13-16-18(24-14(2)15-4-3-11-28-15)22-12-23-20(16)29-17(13)19(26)21-5-6-25-7-9-27-10-8-25/h3-4,11-12,14H,5-10H2,1-2H3,(H,21,26)(H,22,23,24)
• InChIKey: VMSPETAUYPCIHB-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)ethyl]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)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[2-(4-morpholinyl)ethyl]-4-{[1-(2-thienyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.604091
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6692066
• LogD (pH = 7.4): 2.9301305
• Log P: 2.9347088
• 摩尔折射率: 118.3376 cm^3
• 极化性: 44.30962 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.21
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7