2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 530091
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CSc1oc(nn1)C)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)CSc1nnc(o1)C
• InChI: InChI=1S/C17H22N6O2S/c1-11-18-14-9-23(15(24)10-26-17-21-20-12(2)25-17)8-5-13(14)16(19-11)22-6-3-4-7-22/h3-10H2,1-2H3
• InChIKey: FYPGUMCWBWQVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 2-methyl-7-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.646053
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.83065176
• LogD (pH = 7.4): 1.0038097
• Log P: 1.0065342
• 摩尔折射率: 102.4761 cm^3
• 极化性: 37.38992 Å^3
• 极化表面积: 88.25 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: 0.29
• LOG S: -3.49
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 4