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

• ChemBase编号: 829160
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N1C(CO)CCCC1
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1CO
• InChI: InChI=1S/C16H22N4O2S/c1-3-17-14-12-10(2)13(23-15(12)19-9-18-14)16(22)20-7-5-4-6-11(20)8-21/h9,11,21H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: BFZTUSNSJSNVKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.8811307
• Log P: 1.8811504
• 摩尔折射率: 93.0725 cm^3
• 极化性: 34.461056 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.093885
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.879596

Provided by Chembridge

• Log P: 2.24
• LOG S: -3.63
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2