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

• ChemBase编号: 652371
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1c(nc2c(c1NCc1c(onc1C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2c(C)noc2C)c2c(n1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C17H24N6O2/c1-10-14(11(2)25-21-10)8-18-16-13-6-7-23(12(3)24)9-15(13)19-17(20-16)22(4)5/h6-9H2,1-5H3,(H,18,19,20)
• InChIKey: MWGDZCWLIPFBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(dimethyl-1,2-oxazol-4-yl)methyl]amino}-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N~4~-[(3,5-dimethylisoxazol-4-yl)methyl]-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: 18.335745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.050703503
• LogD (pH = 7.4): 0.5986921
• Log P: 0.6134025
• 摩尔折射率: 99.0013 cm^3
• 极化性: 35.173027 Å^3
• 极化表面积: 87.39 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.13
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 4