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

• ChemBase编号: 567910
• 分子式: C21H26N4O2S2
• 平均质量: 430.58674
• 单一同位素质量: 430.14971809
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCC(CC1)CO
• InChI: InChI=1S/C21H26N4O2S2/c1-3-15(16-5-4-10-28-16)24-19-17-13(2)18(29-20(17)23-12-22-19)21(27)25-8-6-14(11-26)7-9-25/h4-5,10,12,14-15,26H,3,6-9,11H2,1-2H3,(H,22,23,24)
• InChIKey: VMHDNXSAIMHYBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6581068
• LogD (pH = 7.4): 3.659407
• Log P: 3.6594234
• 摩尔折射率: 119.207 cm^3
• 极化性: 44.544483 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.62
• LOG S: -5.29
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5