4-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine

• ChemBase编号: 389100
• 分子式: C21H35N7
• 平均质量: 385.5495
• 单一同位素质量: 385.29539416
• SMILES: n1c(N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(c(nc1N(C)C)C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)c1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C21H35N7/c1-16-17(2)23-21(26(5)6)24-19(16)28-12-7-9-18(15-28)20-22-10-14-27(20)13-8-11-25(3)4/h10,14,18H,7-9,11-13,15H2,1-6H3
• InChIKey: FFNYCUBDGZJXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine
• IUPAC传统名: 4-(3-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine
• 别名: 4-(3-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-N,N,5,6-tetramethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0839155
• LogD (pH = 7.4): 0.2325088
• Log P: 2.916343
• 摩尔折射率: 118.2906 cm^3
• 极化性: 43.486404 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: 2.88
• LOG S: -3.46
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 7