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

• ChemBase编号: 662186
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c12nc(nc(c1C(c1c(ccc(c1)OC)F)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c(N)nc(n2)N1CCOCC1)F
• InChI: InChI=1S/C18H20FN5O3/c1-26-10-2-3-13(19)11(8-10)12-9-14(25)21-17-15(12)16(20)22-18(23-17)24-4-6-27-7-5-24/h2-3,8,12H,4-7,9H2,1H3,(H3,20,21,22,23,25)
• InChIKey: HYNZDPHRJJKQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.733009
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2599869
• LogD (pH = 7.4): 1.9069407
• Log P: 1.9272808
• 摩尔折射率: 100.9499 cm^3
• 极化性: 36.02476 Å^3
• 极化表面积: 102.6 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.86
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 3