6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 729481
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1c(N2CCC(c3n(ccn3)CCCN(C)C)CC2)cncc1N(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)c1cncc(n1)N(C)C)C
• InChI: InChI=1S/C19H31N7/c1-23(2)9-5-10-26-13-8-21-19(26)16-6-11-25(12-7-16)18-15-20-14-17(22-18)24(3)4/h8,13-16H,5-7,9-12H2,1-4H3
• InChIKey: LGIJVEYWDQZXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine
• 别名: 6-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8544374
• LogD (pH = 7.4): -0.8588878
• Log P: 1.519481
• 摩尔折射率: 108.2013 cm^3
• 极化性: 39.960243 Å^3
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.63
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7