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

• ChemBase编号: 699681
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(ncc(c1)C)c1cc(ncn1)OC(CN(CCN(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1ncnc(c1)n1ncc(c1)C)CN(CCN(C)C)C
• InChI: InChI=1S/C19H30N6O/c1-6-7-8-17(14-24(5)10-9-23(3)4)26-19-11-18(20-15-21-19)25-13-16(2)12-22-25/h6,11-13,15,17H,1,7-10,14H2,2-5H3
• InChIKey: VEQHJXOZEABWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl](methyl)(2-{[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: [2-(dimethylamino)ethyl](methyl)(2-{[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)amine
• 别名: N,N,N'-trimethyl-N'-(2-{[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]oxy}hex-5-en-1-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.25225586
• LogD (pH = 7.4): 1.34657
• Log P: 3.241755
• 摩尔折射率: 107.4425 cm^3
• 极化性: 40.46008 Å^3
• 极化表面积: 59.31 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: 3.22
• LOG S: -3.56
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 11