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

• ChemBase编号: 543858
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)N1C(CO)CCCC1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1CO
• InChI: InChI=1S/C17H24N4O3S/c1-11-13-15(18-6-8-24-2)19-10-20-16(13)25-14(11)17(23)21-7-4-3-5-12(21)9-22/h10,12,22H,3-9H2,1-2H3,(H,18,19,20)
• InChIKey: GUDDAWROFKYNIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.092827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4758914
• LogD (pH = 7.4): 1.4773482
• Log P: 1.4773669
• 摩尔折射率: 99.3674 cm^3
• 极化性: 37.01851 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.42
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5