4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(pyridin-2-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 842316
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCCc1ncccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCCc1ccccn1
• InChI: InChI=1S/C16H18N6/c1-22-12-13(11-20-22)15-7-10-19-16(21-15)18-9-4-6-14-5-2-3-8-17-14/h2-3,5,7-8,10-12H,4,6,9H2,1H3,(H,18,19,21)
• InChIKey: UQHPTBQODJGWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[3-(pyridin-2-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-N-[3-(pyridin-2-yl)propyl]pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-(3-pyridin-2-ylpropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.719386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.448723
• LogD (pH = 7.4): 1.7698532
• Log P: 1.7761818
• 摩尔折射率: 97.9176 cm^3
• 极化性: 33.355724 Å^3
• 极化表面积: 68.52 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: 1.9
• LOG S: -1.67
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6