5-ethyl-6-methyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 850155
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: [nH]1c(nc(c(c1=O)CC)C)c1ccc(CN2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)c1ccc(cc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25N3O/c1-3-21-16(2)24-22(25-23(21)27)19-10-8-17(9-11-19)14-26-13-12-18-6-4-5-7-20(18)15-26/h4-11H,3,12-15H2,1-2H3,(H,24,25,27)
• InChIKey: FGIAKAWQYIJMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-2-[4-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]-5-ethyl-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)phenyl]-5-ethyl-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.062729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6058415
• LogD (pH = 7.4): 3.3635507
• Log P: 3.804326
• 摩尔折射率: 111.2623 cm^3
• 极化性: 41.871605 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.38
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4