4-amino-5-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one

• ChemBase编号: 581731
• 分子式: C15H20N8O2
• 平均质量: 344.3717
• 单一同位素质量: 344.17092192
• SMILES: c12nc(nc(c1C(c1ncnn1CC)CC(=O)N2)N)N1CCOCC1
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c(N)nc(n2)N1CCOCC1
• InChI: InChI=1S/C15H20N8O2/c1-2-23-14(17-8-18-23)9-7-10(24)19-13-11(9)12(16)20-15(21-13)22-3-5-25-6-4-22/h8-9H,2-7H2,1H3,(H3,16,19,20,21,24)
• InChIKey: QKRRILVTUHJCRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-7-one
• IUPAC传统名: 4-amino-5-(2-ethyl-1,2,4-triazol-3-yl)-2-(morpholin-4-yl)-5H,6H,8H-pyrido[2,3-d]pyrimidin-7-one
• 别名: 4-amino-5-(1-ethyl-1H-1,2,4-triazol-5-yl)-2-morpholin-4-yl-5,8-dihydropyrido[2,3-d]pyrimidin-7(6H)-one

理论计算性质

JChem

• Acid pKa: 11.722781
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.48971376
• LogD (pH = 7.4): 0.1425654
• Log P: 0.16197617
• 摩尔折射率: 106.5477 cm^3
• 极化性: 33.382374 Å^3
• 极化表面积: 124.08 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: 6
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.99
• 极化表面积: 124.08 Å^2
• 可自由旋转的化学键: 3