3-(1-methyl-1H-pyrazol-4-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

• ChemBase编号: 529252
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1cn(nc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1cnn(c1)C
• InChI: InChI=1S/C18H24N6O2/c1-22-11-14(10-21-22)2-3-17(25)24-5-4-15-16(12-24)19-13-20-18(15)23-6-8-26-9-7-23/h10-11,13H,2-9,12H2,1H3
• InChIKey: SPOFIUJECQPDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5132204
• LogD (pH = 7.4): 0.529939
• Log P: 0.53015643
• 摩尔折射率: 110.3665 cm^3
• 极化性: 36.730263 Å^3
• 极化表面积: 76.38 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: 0
• Log P: -1.27
• LOG S: -2.02
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4