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

• ChemBase编号: 558731
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(nc2c(c1NCCCc1c(onc1C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2c(C)noc2C)c2c(n1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C19H28N6O2/c1-12-15(13(2)27-23-12)7-6-9-20-18-16-8-10-25(14(3)26)11-17(16)21-19(22-18)24(4)5/h6-11H2,1-5H3,(H,20,21,22)
• InChIKey: XXIVPPRKQCUFMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75522614
• LogD (pH = 7.4): 1.3305178
• Log P: 1.3466324
• 摩尔折射率: 108.3573 cm^3
• 极化性: 38.767056 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.4
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6