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

• ChemBase编号: 568498
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(nc2c(c1NCc1onc(c1)C)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1onc(c1)C)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-12-8-15(27-24-12)10-21-19-16-5-7-25(13(2)26)11-17(16)22-18(23-19)14-4-3-6-20-9-14/h3-4,6,8-9H,5,7,10-11H2,1-2H3,(H,21,22,23)
• InChIKey: PBOLUOVSMNUOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3-methyl-1,2-oxazol-5-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-{[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-(3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.692995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0265136
• LogD (pH = 7.4): 1.0484555
• Log P: 1.048742
• 摩尔折射率: 112.6087 cm^3
• 极化性: 37.93279 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.06
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4