N-[2-(4-methylpiperazin-1-yl)butyl]-6-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 618097
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: c1(cc(ncn1)NCC(N1CCN(CC1)C)CC)N1CCCCC1
• Canonical SMILES: CCC(N1CCN(CC1)C)CNc1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C18H32N6/c1-3-16(23-11-9-22(2)10-12-23)14-19-17-13-18(21-15-20-17)24-7-5-4-6-8-24/h13,15-16H,3-12,14H2,1-2H3,(H,19,20,21)
• InChIKey: QMYZIAYESSZZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylpiperazin-1-yl)butyl]-6-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(4-methylpiperazin-1-yl)butyl]-6-(piperidin-1-yl)pyrimidin-4-amine
• 别名: N-[2-(4-methylpiperazin-1-yl)butyl]-6-piperidin-1-ylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• LOG S: -2.94
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.72

JChem

• 摩尔折射率: 103.1257 cm^3
• 极化性: 38.18815 Å^3
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.815016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3513017
• LogD (pH = 7.4): 1.4233714
• Log P: 2.4747002