2-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 702848
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(nn(c1)C)C)c1nc(N2Cc3c(cc(c(c3)OC)OC)CC2)ncc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)c1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-16(12-24(2)23-13)17-5-7-21-20(22-17)25-8-6-14-9-18(26-3)19(27-4)10-15(14)11-25/h5,7,9-10,12H,6,8,11H2,1-4H3
• InChIKey: YHYJJJLVAOMKOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8763113
• LogD (pH = 7.4): 2.8778703
• Log P: 2.8778903
• 摩尔折射率: 116.2046 cm^3
• 极化性: 40.308357 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.16
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4