1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidin-4-ol

• ChemBase编号: 575614
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNc1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C15H22N4OS/c1-10-11(2)21-15-13(10)14(17-9-18-15)16-5-8-19-6-3-12(20)4-7-19/h9,12,20H,3-8H2,1-2H3,(H,16,17,18)
• InChIKey: CLLWMNMWOAOFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidin-4-ol
• IUPAC传统名: 1-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]piperidin-4-ol
• 别名: 1-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7925832
• LogD (pH = 7.4): 0.9867218
• Log P: 1.8564442
• 摩尔折射率: 88.3632 cm^3
• 极化性: 33.0203 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -2.14
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4