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

• ChemBase编号: 352626
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1c(N2CC(c3n(ccn3)CCCN(C)C)CCC2)nccc1N(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nccc(n1)N(C)C)C
• InChI: InChI=1S/C19H31N7/c1-23(2)11-6-13-25-14-10-20-18(25)16-7-5-12-26(15-16)19-21-9-8-17(22-19)24(3)4/h8-10,14,16H,5-7,11-13,15H2,1-4H3
• InChIKey: FIBFMMDTNSWBSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2579358
• LogD (pH = 7.4): -0.21376707
• Log P: 2.2715514
• 摩尔折射率: 108.6579 cm^3
• 极化性: 39.95824 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: 2.54
• LOG S: -2.97
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7