dimethyl(2-{[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]oxy}hex-5-en-1-yl)amine

• ChemBase编号: 742613
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(C(=O)N2CCN(CC2)C)nc(OC(CN(C)C)CCC=C)cnc1
• Canonical SMILES: C=CCCC(Oc1cncc(n1)C(=O)N1CCN(CC1)C)CN(C)C
• InChI: InChI=1S/C18H29N5O2/c1-5-6-7-15(14-21(2)3)25-17-13-19-12-16(20-17)18(24)23-10-8-22(4)9-11-23/h5,12-13,15H,1,6-11,14H2,2-4H3
• InChIKey: GTSWKVBQXOTUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: dimethyl(2-{[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]oxy}hex-5-en-1-yl)amine
• 别名: N,N-dimethyl-2-({6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}oxy)hex-5-en-1-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.1567025
• LogD (pH = 7.4): -0.40862864
• Log P: 1.0485408
• 摩尔折射率: 99.2788 cm^3
• 极化性: 38.084805 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.36
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8