1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[6-(propan-2-yl)pyridin-2-yl]piperazine

• ChemBase编号: 531023
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(c2nc(C(C)C)ccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)c1cccc(n1)C(C)C)C
• InChI: InChI=1S/C19H29N5/c1-5-18-20-15(4)17(21-18)13-23-9-11-24(12-10-23)19-8-6-7-16(22-19)14(2)3/h6-8,14H,5,9-13H2,1-4H3,(H,20,21)
• InChIKey: ODOFQMHTOOGVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[6-(propan-2-yl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-(6-isopropylpyridin-2-yl)piperazine
• 别名: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(6-isopropylpyridin-2-yl)piperazine

理论计算性质

JChem

• Acid pKa: 14.4634075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5992437
• LogD (pH = 7.4): 2.9149926
• Log P: 3.1610615
• 摩尔折射率: 99.5902 cm^3
• 极化性: 37.80442 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.4
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5