2-(4-chlorophenyl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one

• ChemBase编号: 474098
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c12c(ncnc1CN(C(=O)C(c1ccc(cc1)Cl)O)CC2)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C(C(=O)N1CCc2c(C1)ncnc2N(C)C)O
• InChI: InChI=1S/C17H19ClN4O2/c1-21(2)16-13-7-8-22(9-14(13)19-10-20-16)17(24)15(23)11-3-5-12(18)6-4-11/h3-6,10,15,23H,7-9H2,1-2H3
• InChIKey: FJKXNTGNOLDPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-1-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 2-(4-chlorophenyl)-1-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-hydroxyethanone
• 别名: 1-(4-chlorophenyl)-2-[4-(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.409503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7442591
• LogD (pH = 7.4): 1.7648411
• Log P: 1.7651144
• 摩尔折射率: 93.9306 cm^3
• 极化性: 35.147728 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.21
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3