2-(4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 323073
• 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)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C23H29N5O2S/c1-17-19-21(24-9-5-8-18-6-3-2-4-7-18)25-16-26-22(19)31-20(17)23(30)28-12-10-27(11-13-28)14-15-29/h2-4,6-7,16,29H,5,8-15H2,1H3,(H,24,25,26)
• InChIKey: WYQZBVMAICOLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-1-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2349427
• LogD (pH = 7.4): 2.8985853
• Log P: 2.9190319
• 摩尔折射率: 126.5304 cm^3
• 极化性: 47.316547 Å^3
• 极化表面积: 81.59 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: 2
• Log P: 3.51
• LOG S: -4.32
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 8