N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-propylpyrimidin-4-amine

• ChemBase编号: 824638
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: c1(nc(nc(c1)C)CCC)N(Cc1ncc[nH]1)C
• Canonical SMILES: CCCc1nc(cc(n1)C)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H19N5/c1-4-5-11-16-10(2)8-13(17-11)18(3)9-12-14-6-7-15-12/h6-8H,4-5,9H2,1-3H3,(H,14,15)
• InChIKey: GIDFEQCECGJJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-propylpyrimidin-4-amine
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-propylpyrimidin-4-amine
• 别名: N-(1H-imidazol-2-ylmethyl)-N,6-dimethyl-2-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.608435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4922882
• LogD (pH = 7.4): 2.273851
• Log P: 2.3897395
• 摩尔折射率: 72.8026 cm^3
• 极化性: 26.97381 Å^3
• 极化表面积: 57.7 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: 2.25
• LOG S: -2.91
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5