4-[4-(1-ethyl-3-methylpiperidine-3-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 667532
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(N2CCN(C(=O)C3(CN(CCC3)CC)C)CC2)cc(nc1N)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H30N6O/c1-4-22-7-5-6-18(3,13-22)16(25)24-10-8-23(9-11-24)15-12-14(2)20-17(19)21-15/h12H,4-11,13H2,1-3H3,(H2,19,20,21)
• InChIKey: ITYVPNGNASWUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-3-methylpiperidine-3-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-ethyl-3-methylpiperidine-3-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(1-ethyl-3-methyl-3-piperidinyl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8846717
• LogD (pH = 7.4): -1.5366334
• Log P: 1.3628366
• 摩尔折射率: 101.8455 cm^3
• 极化性: 37.801666 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.98
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3