[1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]methanol

• ChemBase编号: 750164
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C23H28N4O3S/c1-15-19-21(24-9-6-16-4-3-5-18(12-16)30-2)25-14-26-22(19)31-20(15)23(29)27-10-7-17(13-28)8-11-27/h3-5,12,14,17,28H,6-11,13H2,1-2H3,(H,24,25,26)
• InChIKey: DVEFKOAZCSUDIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.467023
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9368951
• LogD (pH = 7.4): 2.9384153
• Log P: 2.9384346
• 摩尔折射率: 124.5925 cm^3
• 极化性: 46.477314 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 2.7
• LOG S: -5.45
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6