(2-methoxyethyl)(methyl)(2-{[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)amine

• ChemBase编号: 386599
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nc(nc(c1)OC(CN(CCOC)C)CCC=C)C)n1nccc1
• Canonical SMILES: C=CCCC(Oc1nc(C)nc(c1)n1cccn1)CN(CCOC)C
• InChI: InChI=1S/C18H27N5O2/c1-5-6-8-16(14-22(3)11-12-24-4)25-18-13-17(20-15(2)21-18)23-10-7-9-19-23/h5,7,9-10,13,16H,1,6,8,11-12,14H2,2-4H3
• InChIKey: GSTZORSSXLGVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)(methyl)(2-{[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: (2-methoxyethyl)(methyl)(2-{[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)amine
• 别名: (2-methoxyethyl)methyl(2-{[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -9.033725E-4
• LogD (pH = 7.4): 1.7741028
• Log P: 2.9735901
• 摩尔折射率: 100.0501 cm^3
• 极化性: 37.786217 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.42
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 11