(3-{2-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 745035
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(CC1)c1nccn1CCCN(C)C)C
• InChI: InChI=1S/C21H34N6/c1-6-19-16(2)23-17(3)24-21(19)27-13-8-18(9-14-27)20-22-10-15-26(20)12-7-11-25(4)5/h10,15,18H,6-9,11-14H2,1-5H3
• InChIKey: CSSFCLUEZOFCNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7088833
• LogD (pH = 7.4): 0.6087072
• Log P: 3.083908
• 摩尔折射率: 113.2954 cm^3
• 极化性: 42.272263 Å^3
• 极化表面积: 50.08 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: 2.26
• LOG S: -2.82
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7