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

• ChemBase编号: 574917
• 分子式: C19H15ClN4O2
• 平均质量: 366.801
• 单一同位素质量: 366.08835342
• SMILES: c1(C(=O)N2Cc3c(CC2)c(Cl)ccc3)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCc2c(C1)cccc2Cl)c1cccnc1
• InChI: InChI=1S/C19H15ClN4O2/c20-16-5-1-3-13-11-24(8-6-14(13)16)19(26)15-10-22-17(23-18(15)25)12-4-2-7-21-9-12/h1-5,7,9-10H,6,8,11H2,(H,22,23,25)
• InChIKey: OZQAXOCXQIZAQK-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-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-(5-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-[(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.738515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7240067
• LogD (pH = 7.4): 3.731686
• Log P: 3.7319825
• 摩尔折射率: 109.8697 cm^3
• 极化性: 37.631245 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: 1.94
• LOG S: -3.53
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2