5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol

• ChemBase编号: 541192
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(c1c(nc(nc1)c1ccc(cc1)C)O)N1C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N4O2/c1-12-5-7-13(8-6-12)16-20-11-15(17(23)21-16)18(24)22-9-3-2-4-14(22)10-19/h5-8,11,14H,2-4,9-10,19H2,1H3,(H,20,21,23)
• InChIKey: PTHLTSXXQNLVID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• IUPAC传统名: 5-[2-(aminomethyl)piperidine-1-carbonyl]-2-(4-methylphenyl)pyrimidin-4-ol
• 别名: 5-{[2-(aminomethyl)piperidin-1-yl]carbonyl}-2-(4-methylphenyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.794174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.117116295
• LogD (pH = 7.4): 1.4361435
• Log P: 3.079389
• 摩尔折射率: 104.1028 cm^3
• 极化性: 35.86833 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.44
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3