5-({4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 710409
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c1(cc(N2CCCCC2)ncn1)N1CCN(Cc2cnc(nc2)N)CC1
• Canonical SMILES: Nc1ncc(cn1)CN1CCN(CC1)c1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C18H26N8/c19-18-20-11-15(12-21-18)13-24-6-8-26(9-7-24)17-10-16(22-14-23-17)25-4-2-1-3-5-25/h10-12,14H,1-9,13H2,(H2,19,20,21)
• InChIKey: UJUOEGYFXNJSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 5-({4-[6-(piperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyrimidin-2-amine
• 别名: 5-{[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.30223334
• LogD (pH = 7.4): 1.6793003
• Log P: 1.8030468
• 摩尔折射率: 106.3219 cm^3
• 极化性: 38.241203 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.83
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4