dimethyl[1-(5-methylfuran-2-yl)-2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl]amine

• ChemBase编号: 422962
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(c2nc(ncc2)C(C)C)ncc1)CC(c1oc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(o1)C)Cn1ccnc1c1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C19H25N5O/c1-13(2)18-20-9-8-15(22-18)19-21-10-11-24(19)12-16(23(4)5)17-7-6-14(3)25-17/h6-11,13,16H,12H2,1-5H3
• InChIKey: ZTUDFHYCULWICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(5-methylfuran-2-yl)-2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}ethyl]amine
• IUPAC传统名: {2-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]-1-(5-methylfuran-2-yl)ethyl}dimethylamine
• 别名: 2-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]-N,N-dimethyl-1-(5-methyl-2-furyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5135856
• LogD (pH = 7.4): 2.306519
• Log P: 3.2580104
• 摩尔折射率: 108.9717 cm^3
• 极化性: 38.110138 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.25
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6