2-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 777284
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H22N4O2S/c1-10-16-17(21(3)20-10)19-18(25-16)22-7-6-12-8-14(23-4)15(24-5)9-13(12)11(22)2/h8-9,11H,6-7H2,1-5H3
• InChIKey: UQJYJVRRKXHTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 2-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3415158
• LogD (pH = 7.4): 3.3416018
• Log P: 3.3416028
• 摩尔折射率: 109.995 cm^3
• 极化性: 37.623253 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.38
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 3