2,6-diamino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 552857
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cc(Cn2nccc2)c(cc1)OC)C#N
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C21H22N6O/c1-28-19-6-3-13(9-14(19)12-27-8-2-7-25-27)20-16-10-15(23)4-5-18(16)26-21(24)17(20)11-22/h2-3,6-9,15H,4-5,10,12,23H2,1H3,(H2,24,26)
• InChIKey: HGZRJZKBWJDRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1675423
• LogD (pH = 7.4): -0.6055464
• Log P: 1.8516582
• 摩尔折射率: 120.1374 cm^3
• 极化性: 42.041695 Å^3
• 极化表面积: 115.77 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: 2
• Log P: 2.08
• LOG S: -2.96
• 极化表面积: 115.77 Å^2
• 可自由旋转的化学键: 4