2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 439713
• 分子式: C16H15N3OS
• 平均质量: 297.3748
• 单一同位素质量: 297.09358312
• SMILES: c12c(N3Cc4c(C(C3)O)cccc4)ncnc2c(cs1)C
• Canonical SMILES: OC1CN(Cc2c1cccc2)c1ncnc2c1scc2C
• InChI: InChI=1S/C16H15N3OS/c1-10-8-21-15-14(10)17-9-18-16(15)19-6-11-4-2-3-5-12(11)13(20)7-19/h2-5,8-9,13,20H,6-7H2,1H3
• InChIKey: GWGVFUYACPIHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.037005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3683217
• LogD (pH = 7.4): 3.372841
• Log P: 3.3728988
• 摩尔折射率: 84.6034 cm^3
• 极化性: 32.607 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.91
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 1