N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 357236
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(N2CCC(N(Cc3ncc(cc3)CC)C)CC2)ncccn1
• Canonical SMILES: CCc1ccc(nc1)CN(C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H25N5/c1-3-15-5-6-16(21-13-15)14-22(2)17-7-11-23(12-8-17)18-19-9-4-10-20-18/h4-6,9-10,13,17H,3,7-8,11-12,14H2,1-2H3
• InChIKey: IRNWYLMCQONLAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18646953
• LogD (pH = 7.4): 1.5878301
• Log P: 2.409634
• 摩尔折射率: 94.1237 cm^3
• 极化性: 35.670956 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -1.57
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5