(furan-2-ylmethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(3-methylbutan-2-yl)amine

• ChemBase编号: 831255
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N(Cc1cnc(nc1)COC)(Cc1occc1)C(C(C)C)C
• Canonical SMILES: COCc1ncc(cn1)CN(C(C(C)C)C)Cc1ccco1
• InChI: InChI=1S/C17H25N3O2/c1-13(2)14(3)20(11-16-6-5-7-22-16)10-15-8-18-17(12-21-4)19-9-15/h5-9,13-14H,10-12H2,1-4H3
• InChIKey: SVTVFFZAZDKJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(3-methylbutan-2-yl)amine
• IUPAC传统名: (furan-2-ylmethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})(3-methylbutan-2-yl)amine
• 别名: (1,2-dimethylpropyl)(2-furylmethyl){[2-(methoxymethyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07003393
• LogD (pH = 7.4): 1.8579226
• Log P: 2.672959
• 摩尔折射率: 87.5093 cm^3
• 极化性: 33.778755 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.12
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8