6-(piperidin-4-ylmethyl)-N-(pyridin-2-yl)pyrimidin-4-amine hydrochloride

• ChemBase编号: 62903
• 分子式: C15H20ClN5
• 平均质量: 305.8058
• 单一同位素质量: 305.14072335
• SMILES: c1(ncnc(c1)CC1CCNCC1)Nc1ncccc1.Cl
• Canonical SMILES: N1CCC(CC1)Cc1ncnc(c1)Nc1ccccn1.Cl
• InChI: InChI=1S/C15H19N5.ClH/c1-2-6-17-14(3-1)20-15-10-13(18-11-19-15)9-12-4-7-16-8-5-12;/h1-3,6,10-12,16H,4-5,7-9H2,(H,17,18,19,20);1H
• InChIKey: QNLAJNCWVBWORK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(piperidin-4-ylmethyl)-N-(pyridin-2-yl)pyrimidin-4-amine hydrochloride
• IUPAC传统名: 6-(piperidin-4-ylmethyl)-N-(pyridin-2-yl)pyrimidin-4-amine hydrochloride
• 别名: (6-Piperidin-4-ylmethyl-pyrimidin-4-yl)-pyridin-2-yl-amine hydrochloride

登记号

• MDL号: MFCD21606161
• PubChem SID: 162028642
• PubChem CID: 71298893

理论计算性质

• Acid pKa: 12.882173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5432781
• LogD (pH = 7.4): -0.8929809
• Log P: 1.8844534
• 摩尔折射率: 79.2768 cm^3
• 极化性: 30.136505 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false