(furan-2-ylmethyl)(3-methylbutan-2-yl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 836761
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N(Cc1occc1)(Cc1nc(ncc1)C(C)C)C(C(C)C)C
• Canonical SMILES: CC(C(N(Cc1ccco1)Cc1ccnc(n1)C(C)C)C)C
• InChI: InChI=1S/C18H27N3O/c1-13(2)15(5)21(12-17-7-6-10-22-17)11-16-8-9-19-18(20-16)14(3)4/h6-10,13-15H,11-12H2,1-5H3
• InChIKey: PPBKWWSPGZCDIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(3-methylbutan-2-yl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: (furan-2-ylmethyl)[(2-isopropylpyrimidin-4-yl)methyl](3-methylbutan-2-yl)amine
• 别名: (1,2-dimethylpropyl)(2-furylmethyl)[(2-isopropylpyrimidin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3044531
• LogD (pH = 7.4): 3.92242
• Log P: 4.2472706
• 摩尔折射率: 89.7351 cm^3
• 极化性: 34.86136 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.52
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7