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

• ChemBase编号: 402589
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C23H27N5O2S/c1-16-19-21(24-10-6-9-18-7-4-3-5-8-18)25-15-26-22(19)31-20(16)23(30)28-13-11-27(12-14-28)17(2)29/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,24,25,26)
• InChIKey: SJDPXCDTRYOJPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 124.5093 cm^3
• 极化性: 46.386013 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.275885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.83448
• LogD (pH = 7.4): 2.8360085
• Log P: 2.836028

Provided by Chembridge

• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.86