{5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}methanol

• ChemBase编号: 434954
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1oc(cc1)CO)CC2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H20N4O4/c22-10-12-1-2-15(25-12)17(23)21-4-3-13-14(9-21)18-11-19-16(13)20-5-7-24-8-6-20/h1-2,11,22H,3-10H2
• InChIKey: YGOLWTWZSWJFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}methanol
• IUPAC传统名: {5-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]furan-2-yl}methanol
• 别名: {5-[(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)carbonyl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.640416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12635909
• LogD (pH = 7.4): -0.10975586
• Log P: -0.109539665
• 摩尔折射率: 91.895 cm^3
• 极化性: 33.65654 Å^3
• 极化表面积: 91.93 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: 1
• Log P: -1.5
• LOG S: -1.74
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 3