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

• ChemBase编号: 568429
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H22N4O4/c1-24-11-13-2-3-16(26-13)18(23)22-5-4-14-15(10-22)19-12-20-17(14)21-6-8-25-9-7-21/h2-3,12H,4-11H2,1H3
• InChIKey: ZVWRNYISHNAYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[5-(methoxymethyl)furan-2-carbonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 4-{7-[5-(methoxymethyl)furan-2-carbonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}morpholine
• 别名: 7-[5-(methoxymethyl)-2-furoyl]-4-(4-morpholinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5167674
• LogD (pH = 7.4): 0.5333709
• Log P: 0.53358686
• 摩尔折射率: 96.6462 cm^3
• 极化性: 35.553215 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.64
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 4