(2-{2-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 853379
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: c1(nc(cc(n1)C)C1CCC1)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)c1nc(C)cc(n1)C1CCC1)C
• InChI: InChI=1S/C21H32N6/c1-16-15-19(17-5-4-6-17)24-21(23-16)27-10-7-18(8-11-27)20-22-9-12-26(20)14-13-25(2)3/h9,12,15,17-18H,4-8,10-11,13-14H2,1-3H3
• InChIKey: CZWZZZBCADIWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-4-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.000404
• LogD (pH = 7.4): 1.2361794
• Log P: 2.840288
• 摩尔折射率: 110.3876 cm^3
• 极化性: 41.62143 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.63
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6