4-[7-(2,5-dimethylfuran-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 649032
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-9-15(13(2)25-12)18(23)22-4-3-14-16(10-22)19-11-20-17(14)21-5-7-24-8-6-21/h9,11H,3-8,10H2,1-2H3
• InChIKey: PIPLJMVCJJGDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2,5-dimethylfuran-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2,5-dimethylfuran-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-(2,5-dimethyl-3-furoyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2001098
• LogD (pH = 7.4): 1.2167145
• Log P: 1.2169305
• 摩尔折射率: 95.6235 cm^3
• 极化性: 34.67802 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.86
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2