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

• ChemBase编号: 434139
• 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)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2
• InChI: InChI=1S/C23H28N4O3S/c1-15-19-21(24-10-9-16-6-5-8-18(12-16)30-2)25-14-26-22(19)31-20(15)23(29)27-11-4-3-7-17(27)13-28/h5-6,8,12,14,17,28H,3-4,7,9-11,13H2,1-2H3,(H,24,25,26)
• InChIKey: UHDYMVULECXRHB-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-2-yl]methanol
• IUPAC传统名: [1-(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-2-yl]methanol
• 别名: {1-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.093849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.37827
• LogD (pH = 7.4): 3.379786
• Log P: 3.3798056
• 摩尔折射率: 124.1547 cm^3
• 极化性: 46.477325 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: 3.73
• LOG S: -5.2
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6