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

• ChemBase编号: 501569
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12nc(nc(c1C(c1oc(cc1)CC)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c(N)nc(n2)N1CCOCC1
• InChI: InChI=1S/C17H21N5O3/c1-2-10-3-4-12(25-10)11-9-13(23)19-16-14(11)15(18)20-17(21-16)22-5-7-24-8-6-22/h3-4,11H,2,5-9H2,1H3,(H3,18,19,20,21,23)
• InChIKey: OQWPKJLXLRHVND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.726025
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9900013
• LogD (pH = 7.4): 1.6269239
• Log P: 1.6466267
• 摩尔折射率: 96.4119 cm^3
• 极化性: 34.274815 Å^3
• 极化表面积: 106.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.64
• 极化表面积: 106.51 Å^2