1-(4-{[2-(4-chlorophenyl)ethyl]amino}-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 616544
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: n1c(nc2c(c1NCCc1ccc(Cl)cc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: Clc1ccc(cc1)CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C19H24ClN5O/c1-13(26)25-11-9-16-17(12-25)22-19(24(2)3)23-18(16)21-10-8-14-4-6-15(20)7-5-14/h4-7H,8-12H2,1-3H3,(H,21,22,23)
• InChIKey: SFHNFYAPGREDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(4-chlorophenyl)ethyl]amino}-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(4-chlorophenyl)ethyl]amino}-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N~4~-[2-(4-chlorophenyl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.752441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.221349
• LogD (pH = 7.4): 2.7946212
• Log P: 2.8106315
• 摩尔折射率: 107.3779 cm^3
• 极化性: 39.253296 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.37
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5