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

• ChemBase编号: 847344
• 分子式: C25H31N5O2S
• 平均质量: 465.61094
• 单一同位素质量: 465.21984626
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)C)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C
• InChI: InChI=1S/C25H31N5O2S/c1-18(16-32-3)28-23-21-19(2)22(33-24(21)27-17-26-23)25(31)30-14-12-29(13-15-30)11-7-10-20-8-5-4-6-9-20/h4-10,17-18H,11-16H2,1-3H3,(H,26,27,28)/b10-7+
• InChIKey: HPNGGIUNDZOUEW-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-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-(1-methoxypropan-2-yl)-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-methoxy-1-methylethyl)-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: 17.094305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.294099
• LogD (pH = 7.4): 3.8412228
• Log P: 3.8554192
• 摩尔折射率: 136.663 cm^3
• 极化性: 50.9755 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: 4.11
• LOG S: -5.16
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7