4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 524485
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1c(cc(nc1N)N1CCN(CC1)C)N1CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C18H32N6O/c1-22-8-10-23(11-9-22)16-13-17(21-18(19)20-16)24-7-3-5-15(14-24)6-4-12-25-2/h13,15H,3-12,14H2,1-2H3,(H2,19,20,21)
• InChIKey: ZLITWFKHAAJVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(3-methoxypropyl)piperidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-[3-(3-methoxypropyl)-1-piperidinyl]-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.02629
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4301239
• LogD (pH = 7.4): 2.105875
• Log P: 2.462642
• 摩尔折射率: 105.3985 cm^3
• 极化性: 38.494583 Å^3
• 极化表面积: 70.75 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: 1
• Log P: 2.02
• LOG S: -2.46
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 6