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

• ChemBase编号: 829394
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(c1nc(C)nc2c1CCN(C2)C(=O)C)C)C
• InChI: InChI=1S/C21H28N4O2/c1-14-6-7-15(2)20(12-14)27-11-10-24(5)21-18-8-9-25(17(4)26)13-19(18)22-16(3)23-21/h6-7,12H,8-11,13H2,1-5H3
• InChIKey: UOTFANVZTWFWMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2399168
• LogD (pH = 7.4): 3.4150517
• Log P: 3.4178147
• 摩尔折射率: 108.3247 cm^3
• 极化性: 40.44677 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.36
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5