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

• ChemBase编号: 656782
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C23H28N4O2S/c1-16-19-21(24-11-5-8-17-6-3-2-4-7-17)25-15-26-22(19)30-20(16)23(29)27-12-9-18(14-28)10-13-27/h2-4,6-7,15,18,28H,5,8-14H2,1H3,(H,24,25,26)
• InChIKey: XNZGKXSUFWOHHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.539125
• LogD (pH = 7.4): 3.540655
• Log P: 3.5406744
• 摩尔折射率: 122.7303 cm^3
• 极化性: 45.788322 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.16
• LOG S: -5.96
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7