N,N-dimethyl-6-({1-[methyl(1-methylpiperidin-4-yl)amino]hex-5-en-2-yl}oxy)pyrazine-2-carboxamide

• ChemBase编号: 675651
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(C(=O)N(C)C)nc(OC(CN(C2CCN(CC2)C)C)CCC=C)cnc1
• Canonical SMILES: C=CCCC(Oc1cncc(n1)C(=O)N(C)C)CN(C1CCN(CC1)C)C
• InChI: InChI=1S/C20H33N5O2/c1-6-7-8-17(15-25(5)16-9-11-24(4)12-10-16)27-19-14-21-13-18(22-19)20(26)23(2)3/h6,13-14,16-17H,1,7-12,15H2,2-5H3
• InChIKey: ZNCVKBSUZPCHST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8320956
• LogD (pH = 7.4): -1.3725631
• Log P: 1.2282274
• 摩尔折射率: 108.6798 cm^3
• 极化性: 41.76531 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9