[(2-methoxypyrimidin-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 452504
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(ncc(CN(Cc2oc(cc2)C)C)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN(Cc1ccc(o1)C)C
• InChI: InChI=1S/C13H17N3O2/c1-10-4-5-12(18-10)9-16(2)8-11-6-14-13(17-3)15-7-11/h4-7H,8-9H2,1-3H3
• InChIKey: FWZAJIFZJCBQOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxypyrimidin-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl](methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: 1-(2-methoxypyrimidin-5-yl)-N-methyl-N-[(5-methyl-2-furyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13794574
• LogD (pH = 7.4): 1.3098422
• Log P: 1.496528
• 摩尔折射率: 69.8274 cm^3
• 极化性: 26.340027 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -1.63
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5