[(4-methoxy-2,5-dimethylphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine

• ChemBase编号: 520942
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(ncc(c1C)C(NCc1cc(c(cc1C)OC)C)C)c1ccncc1
• Canonical SMILES: COc1cc(C)c(cc1C)CNC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C22H26N4O/c1-14-11-21(27-5)15(2)10-19(14)12-24-16(3)20-13-25-22(26-17(20)4)18-6-8-23-9-7-18/h6-11,13,16,24H,12H2,1-5H3
• InChIKey: BXGBQZYZRNMBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-2,5-dimethylphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• IUPAC传统名: [(4-methoxy-2,5-dimethylphenyl)methyl]({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl})amine
• 别名: (4-methoxy-2,5-dimethylbenzyl){1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94050044
• LogD (pH = 7.4): 2.6439037
• Log P: 3.8289132
• 摩尔折射率: 119.393 cm^3
• 极化性: 42.398693 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.55
• LOG S: -4.66
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5