N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 673772
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(nc2c(c1NCc1noc(c1)CC(C)C)CCNC2)c1cnccc1
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(nc2c1CCNC2)c1cccnc1)C
• InChI: InChI=1S/C20H24N6O/c1-13(2)8-16-9-15(26-27-16)11-23-20-17-5-7-22-12-18(17)24-19(25-20)14-4-3-6-21-10-14/h3-4,6,9-10,13,22H,5,7-8,11-12H2,1-2H3,(H,23,24,25)
• InChIKey: UOXFAOKDPQXKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-isobutylisoxazol-3-yl)methyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.67718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2326435
• LogD (pH = 7.4): 1.9961104
• Log P: 2.7883685
• 摩尔折射率: 116.8749 cm^3
• 极化性: 39.99811 Å^3
• 极化表面积: 88.76 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: 6
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.76
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6