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

• ChemBase编号: 378731
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(nccn1)N(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nccnc1N(C)C)C
• InChI: InChI=1S/C19H31N7/c1-23(2)11-6-13-25-14-10-22-17(25)16-7-5-12-26(15-16)19-18(24(3)4)20-8-9-21-19/h8-10,14,16H,5-7,11-13,15H2,1-4H3
• InChIKey: ISELKJBVSGPNDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6692154
• LogD (pH = 7.4): -0.6774664
• Log P: 1.6753885
• 摩尔折射率: 108.0473 cm^3
• 极化性: 39.960327 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: 1.62
• LOG S: -2.18
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7