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

• ChemBase编号: 557479
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)c1oc(cc1)CSC)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H22N4O3S/c1-26-11-13-2-3-16(25-13)18(23)22-5-4-14-15(10-22)19-12-20-17(14)21-6-8-24-9-7-21/h2-3,12H,4-11H2,1H3
• InChIKey: GEJZIOMEDRBYQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(7-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl)morpholine
• 别名: 7-{5-[(methylthio)methyl]-2-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): 1.356112
• LogD (pH = 7.4): 1.3727156
• Log P: 1.3729315
• 摩尔折射率: 102.7286 cm^3
• 极化性: 37.89141 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.85
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4