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

• ChemBase编号: 334744
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2Cc3c(cc(c(c3)OC)OC)CC2)ncc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)c1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H25N5O2/c1-13-20(14(2)25(3)24-13)17-6-8-22-21(23-17)26-9-7-15-10-18(27-4)19(28-5)11-16(15)12-26/h6,8,10-11H,7,9,12H2,1-5H3
• InChIKey: ILHPAWYMANNMRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-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): 3.0749528
• LogD (pH = 7.4): 3.0774202
• Log P: 3.0774517
• 摩尔折射率: 121.3543 cm^3
• 极化性: 42.070602 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: 2.65
• LOG S: -4.23
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4