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

• ChemBase编号: 761206
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(C(=O)N(C)C)nc(OC(CN(CCN(C)C)C)CCC=C)cnc1
• Canonical SMILES: C=CCCC(Oc1cncc(n1)C(=O)N(C)C)CN(CCN(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-7-8-9-15(14-23(6)11-10-21(2)3)25-17-13-19-12-16(20-17)18(24)22(4)5/h7,12-13,15H,1,8-11,14H2,2-6H3
• InChIKey: AVHFNHCQVBNPIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-[(1-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pent-4-en-1-yl)oxy]-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 11
• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.64

JChem

• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2572129
• LogD (pH = 7.4): -0.65890324
• Log P: 1.2200658
• 摩尔折射率: 101.2478 cm^3
• 极化性: 38.81099 Å^3
• 极化表面积: 61.8 Å^2