2-(2-methyl-1,3-thiazol-4-yl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-4-ol

• ChemBase编号: 654898
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2Cc3c(CC2)cccc3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H16N4O2S/c1-11-20-15(10-25-11)16-19-8-14(17(23)21-16)18(24)22-7-6-12-4-2-3-5-13(12)9-22/h2-5,8,10H,6-7,9H2,1H3,(H,19,21,23)
• InChIKey: XRHJDZHXHFIQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.580784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.58085
• LogD (pH = 7.4): 3.580575
• Log P: 3.5808535
• 摩尔折射率: 106.4989 cm^3
• 极化性: 36.221264 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.89
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2