4-[(3-hydroxy-3-phenylpropyl)(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 354508
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c12c(c(sc1ncnc2N(CCC(c1ccccc1)O)C)C(=O)O)C
• Canonical SMILES: CN(c1ncnc2c1c(C)c(s2)C(=O)O)CCC(c1ccccc1)O
• InChI: InChI=1S/C18H19N3O3S/c1-11-14-16(19-10-20-17(14)25-15(11)18(23)24)21(2)9-8-13(22)12-6-4-3-5-7-12/h3-7,10,13,22H,8-9H2,1-2H3,(H,23,24)
• InChIKey: SPUBOJGLAMGFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-hydroxy-3-phenylpropyl)(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 4-[(3-hydroxy-3-phenylpropyl)(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 4-[(3-hydroxy-3-phenylpropyl)(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3706205
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1314349
• LogD (pH = 7.4): 2.4650602E-5
• Log P: 2.9840362
• 摩尔折射率: 98.2791 cm^3
• 极化性: 36.89918 Å^3
• 极化表面积: 86.55 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: 3.28
• LOG S: -4.61
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6