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

• ChemBase编号: 745788
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12nc(nc(c1C(CC(=O)N2)c1ccc(N(C)C)cc1)N)N1CCOCC1
• Canonical SMILES: O=C1Nc2nc(nc(c2C(C1)c1ccc(cc1)N(C)C)N)N1CCOCC1
• InChI: InChI=1S/C19H24N6O2/c1-24(2)13-5-3-12(4-6-13)14-11-15(26)21-18-16(14)17(20)22-19(23-18)25-7-9-27-10-8-25/h3-6,14H,7-11H2,1-2H3,(H3,20,21,22,23,26)
• InChIKey: DYMKWBBHHKQLEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.733332
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2881715
• LogD (pH = 7.4): 2.0285947
• Log P: 2.050294
• 摩尔折射率: 108.6989 cm^3
• 极化性: 38.5735 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.79
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3