1-{3-[({7-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase编号: 388653
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12scc(c1ncnc2NCc1c(N2CC(O)CCC2)nccc1)C
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNc1ncnc2c1scc2C
• InChI: InChI=1S/C18H21N5OS/c1-12-10-25-16-15(12)21-11-22-17(16)20-8-13-4-2-6-19-18(13)23-7-3-5-14(24)9-23/h2,4,6,10-11,14,24H,3,5,7-9H2,1H3,(H,20,21,22)
• InChIKey: JSEMUTRCXROUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({7-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[({7-methylthieno[3,2-d]pyrimidin-4-yl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• 别名: 1-(3-{[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]methyl}pyridin-2-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.856301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1906276
• LogD (pH = 7.4): 2.8539155
• Log P: 2.8770323
• 摩尔折射率: 101.9402 cm^3
• 极化性: 38.379818 Å^3
• 极化表面积: 74.17 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: 2.79
• LOG S: -4.17
• 极化表面积: 74.17 Å^2
• 可自由旋转的化学键: 4