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

• ChemBase编号: 496361
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)cc(sc1)CCC
• Canonical SMILES: CCCc1scc(c1)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C19H24N4O2S/c1-2-3-15-10-14(12-26-15)19(24)23-5-4-16-17(11-23)20-13-21-18(16)22-6-8-25-9-7-22/h10,12-13H,2-9,11H2,1H3
• InChIKey: DZWMPXFNWGXEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(5-propylthiophene-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(5-propylthiophene-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-morpholin-4-yl-7-[(5-propyl-3-thienyl)carbonyl]-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): 2.9761817
• LogD (pH = 7.4): 2.9927864
• Log P: 2.9930024
• 摩尔折射率: 104.0978 cm^3
• 极化性: 38.366177 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.07
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4