N-(2-methoxyethyl)-5-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 540777
• 分子式: C24H29N5O2S
• 平均质量: 451.58436
• 单一同位素质量: 451.20419619
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H29N5O2S/c1-18-20-22(25-10-16-31-2)26-17-27-23(20)32-21(18)24(30)29-14-12-28(13-15-29)11-6-9-19-7-4-3-5-8-19/h3-9,17H,10-16H2,1-2H3,(H,25,26,27)/b9-6+
• InChIKey: QHVSDNISNGGMNK-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-6-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxyethyl)-5-methyl-6-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.699768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8773572
• LogD (pH = 7.4): 3.4246418
• Log P: 3.438844
• 摩尔折射率: 132.2442 cm^3
• 极化性: 49.134567 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.8
• LOG S: -4.67
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7