4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazine-1-carbaldehyde

• ChemBase编号: 508762
• 分子式: C22H25N5O2S
• 平均质量: 423.5312
• 单一同位素质量: 423.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C22H25N5O2S/c1-16-18-20(23-9-5-8-17-6-3-2-4-7-17)24-14-25-21(18)30-19(16)22(29)27-12-10-26(15-28)11-13-27/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,23,24,25)
• InChIKey: NJJZAKBKILUGND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperazine-1-carbaldehyde
• 别名: 4-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 19.275885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7857814
• LogD (pH = 7.4): 2.78731
• Log P: 2.7873294
• 摩尔折射率: 120.0188 cm^3
• 极化性: 44.548187 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.37
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6