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

• ChemBase编号: 579612
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(c2c(nc(n1)C)scc2)N(CCC(c1ccccc1)O)C
• Canonical SMILES: Cc1nc(N(CCC(c2ccccc2)O)C)c2c(n1)scc2
• InChI: InChI=1S/C17H19N3OS/c1-12-18-16(14-9-11-22-17(14)19-12)20(2)10-8-15(21)13-6-4-3-5-7-13/h3-7,9,11,15,21H,8,10H2,1-2H3
• InChIKey: BKNKPXHYJSYELX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6492176
• LogD (pH = 7.4): 3.7627037
• Log P: 3.764365
• 摩尔折射率: 90.822 cm^3
• 极化性: 34.528103 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.49
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5