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

• ChemBase编号: 404162
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: c1(C2CN(c3nc(N(C)C)cnc3)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1cncc(n1)N(C)C)C
• InChI: InChI=1S/C19H31N7/c1-23(2)9-6-11-25-12-8-21-19(25)16-7-5-10-26(15-16)18-14-20-13-17(22-18)24(3)4/h8,12-14,16H,5-7,9-11,15H2,1-4H3
• InChIKey: YTIFQWZPKDTSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-N,N-dimethylpyrazin-2-amine
• 别名: 6-(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): -2.6716757
• LogD (pH = 7.4): -0.67749923
• Log P: 1.6753885
• 摩尔折射率: 108.0473 cm^3
• 极化性: 39.959835 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: 2.17
• LOG S: -2.65
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7