1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 775563
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCC(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C21H24N4O3/c26-19(16-4-2-1-3-5-16)6-7-20(27)25-9-8-17-18(14-25)22-15-23-21(17)24-10-12-28-13-11-24/h1-5,15H,6-14H2
• InChIKey: GCQRYUIAPBTISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-phenylbutane-1,4-dione
• 别名: 4-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.945388
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.385657
• LogD (pH = 7.4): 1.4022735
• Log P: 1.4024897
• 摩尔折射率: 106.8506 cm^3
• 极化性: 40.032448 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.7
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5