4-amino-5-(8-hydroxyquinolin-2-yl)-2-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase编号: 398444
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c12nc(nc(c1C(c1nc3c(O)cccc3cc1)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: O=C1Nc2nc(nc(c2C(C1)c1ccc2c(n1)c(O)ccc2)N)N1CCOCC1
• InChI: InChI=1S/C20H20N6O3/c21-18-16-12(13-5-4-11-2-1-3-14(27)17(11)22-13)10-15(28)23-19(16)25-20(24-18)26-6-8-29-9-7-26/h1-5,12,27H,6-10H2,(H3,21,23,24,25,28)
• InChIKey: QHOCYBTXENJQEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-(8-hydroxyquinolin-2-yl)-2-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC传统名: 4-amino-5-(8-hydroxyquinolin-2-yl)-2-(morpholin-4-yl)-5H,6H,8H-pyrido[2,3-d]pyrimidin-7-one
• 别名: 4-amino-5-(8-hydroxyquinolin-2-yl)-2-morpholin-4-yl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one

理论计算性质

JChem

• Acid pKa: 9.32103
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.2585268
• LogD (pH = 7.4): 1.9010488
• Log P: 1.9262226
• 摩尔折射率: 109.7746 cm^3
• 极化性: 40.96374 Å^3
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.19
• 极化表面积: 126.49 Å^2
• 可自由旋转的化学键: 2