[2-(2,4-dimethylphenoxy)ethyl](methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 542743
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(nccc1CN(CCOc1c(cc(cc1)C)C)C)C(C)C
• Canonical SMILES: CN(Cc1ccnc(n1)C(C)C)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C19H27N3O/c1-14(2)19-20-9-8-17(21-19)13-22(5)10-11-23-18-7-6-15(3)12-16(18)4/h6-9,12,14H,10-11,13H2,1-5H3
• InChIKey: SDGVBMHBIAFYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2,4-dimethylphenoxy)ethyl](methyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [2-(2,4-dimethylphenoxy)ethyl][(2-isopropylpyrimidin-4-yl)methyl]methylamine
• 别名: 2-(2,4-dimethylphenoxy)-N-[(2-isopropylpyrimidin-4-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9664056
• LogD (pH = 7.4): 4.297602
• Log P: 4.4297028
• 摩尔折射率: 95.2032 cm^3
• 极化性: 36.692028 Å^3
• 极化表面积: 38.25 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: 3.99
• LOG S: -3.88
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7