N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 445740
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: c1(nc(ncc1CC)C)N1CCC(NC(c2cnccc2)CC(C)(C)C)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)NC(c1cccnc1)CC(C)(C)C)C
• InChI: InChI=1S/C23H35N5/c1-6-18-16-25-17(2)26-22(18)28-12-9-20(10-13-28)27-21(14-23(3,4)5)19-8-7-11-24-15-19/h7-8,11,15-16,20-21,27H,6,9-10,12-14H2,1-5H3
• InChIKey: BPRUKUOFINJDNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 极化性: 44.810017 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4507102
• LogD (pH = 7.4): 2.1498501
• Log P: 4.4148865
• 摩尔折射率: 116.9106 cm^3

Provided by Chembridge

• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -2.83