2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 746146
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C(C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)Nc1ccccc1
• InChI: InChI=1S/C19H21N5O3/c25-18(22-14-4-2-1-3-5-14)19(26)24-7-6-15-16(12-24)20-13-21-17(15)23-8-10-27-11-9-23/h1-5,13H,6-12H2,(H,22,25)
• InChIKey: SSRIYEFRYGTGBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.261886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2004652
• LogD (pH = 7.4): 1.2170113
• Log P: 1.217284
• 摩尔折射率: 102.2124 cm^3
• 极化性: 37.5182 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -0.53
• LOG S: -2.74
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3