[(2-methyl-1H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 665283
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(c[nH]c1C)CN(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C16H22N4O/c1-13-18-9-15(19-13)11-20(12-16-3-2-8-21-16)10-14-4-6-17-7-5-14/h4-7,9,16H,2-3,8,10-12H2,1H3,(H,18,19)
• InChIKey: SUZNBZBPOIOTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methyl-1H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(2-methyl-1H-imidazol-4-yl)methyl](oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• 别名: 1-(2-methyl-1H-imidazol-4-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.442434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7698811
• LogD (pH = 7.4): 0.759199
• Log P: 0.9260989
• 摩尔折射率: 82.1844 cm^3
• 极化性: 31.975508 Å^3
• 极化表面积: 54.04 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: 1
• Log P: -0.12
• LOG S: 0.54
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6