2-[(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide

• ChemBase编号: 435080
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1c(N(C)C)cncc1OC(CN(CC(=O)N(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1cncc(n1)N(C)C)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-7-8-9-14(12-22(6)13-17(23)21(4)5)24-16-11-18-10-15(19-16)20(2)3/h7,10-11,14H,1,8-9,12-13H2,2-6H3
• InChIKey: OLYFTILSKZXSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide
• 别名: 2-[(2-{[6-(dimethylamino)pyrazin-2-yl]oxy}hex-5-en-1-yl)(methyl)amino]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45786572
• LogD (pH = 7.4): 1.08557
• Log P: 1.3384727
• 摩尔折射率: 97.1712 cm^3
• 极化性: 36.794746 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.03
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10