4-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 853443
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1c(N2CC(CN3CCN(CC3)C)CCC2)cc(nc1N)C(C)C
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C18H32N6/c1-14(2)16-11-17(21-18(19)20-16)24-6-4-5-15(13-24)12-23-9-7-22(3)8-10-23/h11,14-15H,4-10,12-13H2,1-3H3,(H2,19,20,21)
• InChIKey: FEWWIQGSPAHLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-isopropyl-6-{3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -2.4
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.47

JChem

• 摩尔折射率: 102.1241 cm^3
• 极化性: 38.113197 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.972166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.411405
• LogD (pH = 7.4): 0.5501192
• Log P: 2.3530724