1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidin-4-amine

• ChemBase编号: 782129
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(nc(ncc1CC)C)N1CCC(NCc2c(nc(cc2C)C)OC)CC1
• Canonical SMILES: COc1nc(C)cc(c1CNC1CCN(CC1)c1nc(C)ncc1CC)C
• InChI: InChI=1S/C21H31N5O/c1-6-17-12-22-16(4)25-20(17)26-9-7-18(8-10-26)23-13-19-14(2)11-15(3)24-21(19)27-5/h11-12,18,23H,6-10,13H2,1-5H3
• InChIKey: HNBAIMFHMRZOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidin-4-amine
• 别名: 1-(5-ethyl-2-methylpyrimidin-4-yl)-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19286689
• LogD (pH = 7.4): 2.0212007
• Log P: 3.552655
• 摩尔折射率: 110.7525 cm^3
• 极化性: 41.634758 Å^3
• 极化表面积: 63.17 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: 3.1
• LOG S: -3.53
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6