5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 512608
• 分子式: C21H18ClN3O2
• 平均质量: 379.83952
• 单一同位素质量: 379.10875451
• SMILES: c1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C21H18ClN3O2/c1-13-5-7-14(8-6-13)19-23-11-17(20(26)24-19)21(27)25-10-9-16-15(12-25)3-2-4-18(16)22/h2-8,11H,9-10,12H2,1H3,(H,23,24,26)
• InChIKey: XEIWDEGNYAHADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-[(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.783226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.465553
• LogD (pH = 7.4): 5.4653816
• Log P: 5.4655566
• 摩尔折射率: 117.0678 cm^3
• 极化性: 40.272434 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.94
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2