N-(dicyclopropylmethyl)-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 446029
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(c2nc(NC(C3CC3)C3CC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)NC(C1CC1)C1CC1
• InChI: InChI=1S/C16H21N5/c1-10-7-17-16(19-14(10)13-8-18-21(2)9-13)20-15(11-3-4-11)12-5-6-12/h7-9,11-12,15H,3-6H2,1-2H3,(H,17,19,20)
• InChIKey: DGCRWAGEFUGJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(dicyclopropylmethyl)-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(dicyclopropylmethyl)-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.518289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7951083
• LogD (pH = 7.4): 2.7965598
• Log P: 2.7965784
• 摩尔折射率: 95.1251 cm^3
• 极化性: 32.407017 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.69
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5