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

• ChemBase编号: 381755
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(cn(nc1)C)C(Nc1nc(c2ccncc2)ccn1)CC
• Canonical SMILES: CCC(c1cnn(c1)C)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C16H18N6/c1-3-14(13-10-19-22(2)11-13)20-16-18-9-6-15(21-16)12-4-7-17-8-5-12/h4-11,14H,3H2,1-2H3,(H,18,20,21)
• InChIKey: RJPIQLSFPZSCFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.00404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0863342
• LogD (pH = 7.4): 2.107853
• Log P: 2.1081336
• 摩尔折射率: 97.9282 cm^3
• 极化性: 33.42267 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.0
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5