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

• ChemBase编号: 721643
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(nc2c(c1NCc1c(onc1C)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1c(C)noc1C)c1cccnc1
• InChI: InChI=1S/C20H22N6O2/c1-12-17(13(2)28-25-12)10-22-20-16-6-8-26(14(3)27)11-18(16)23-19(24-20)15-5-4-7-21-9-15/h4-5,7,9H,6,8,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: INVXGRKBYIRECS-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-(pyridin-3-yl)-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-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(3,5-dimethyl-4-isoxazolyl)methyl]-2-(3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.55
• 极化表面积: 97.04 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.927134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.306809
• LogD (pH = 7.4): 1.329345
• Log P: 1.3296394
• 摩尔折射率: 117.8809 cm^3
• 极化性: 39.69319 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4