2-methyl-6-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 548807
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n12c(=O)c(C(=O)N3Cc4c(cc(SC)cc4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: CSc1ccc2c(c1)CCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-7-16-19-9-15(18(24)22(16)20-11)17(23)21-6-5-12-8-14(25-2)4-3-13(12)10-21/h3-4,7-9,19H,5-6,10H2,1-2H3
• InChIKey: UZBAIUUFAIGVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[6-(methylsulfanyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[6-(methylsulfanyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[6-(methylthio)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.881257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8571663
• LogD (pH = 7.4): 1.8570318
• Log P: 1.8571681
• 摩尔折射率: 99.7894 cm^3
• 极化性: 36.972733 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2