4-[7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 400516
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C15H18N6O2S/c1-10-13(24-19-18-10)15(22)21-3-2-11-12(8-21)16-9-17-14(11)20-4-6-23-7-5-20/h9H,2-8H2,1H3
• InChIKey: ZOFWPOSYLDRAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• LogD (pH = 7.4): 0.5298936
• Log P: 0.5301095
• 摩尔折射率: 91.4843 cm^3
• 极化性: 33.070076 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5132892

Provided by Chembridge

• Log P: -1.25
• LOG S: -1.97
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 0