N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-4-amine

• ChemBase编号: 352736
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N(Cc2cn(nc2)CC)C)CC1
• Canonical SMILES: CCn1ncc(c1)CN(C1CCN(CC1)c1cc(CC)nc(n1)C)C
• InChI: InChI=1S/C19H30N6/c1-5-17-11-19(22-15(3)21-17)24-9-7-18(8-10-24)23(4)13-16-12-20-25(6-2)14-16/h11-12,14,18H,5-10,13H2,1-4H3
• InChIKey: BHBKKVBNCXAMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(6-ethyl-2-methylpyrimidin-4-yl)-N-methylpiperidin-4-amine
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylpiperidin-4-amine
• 别名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7289647
• LogD (pH = 7.4): 1.2286346
• Log P: 2.6857147
• 摩尔折射率: 115.0229 cm^3
• 极化性: 38.73327 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6