2,5,6-trimethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 361018
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(nc(nc(c1C)C)C)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C14H21N5/c1-5-7-19-8-6-15-13(19)9-16-14-10(2)11(3)17-12(4)18-14/h6,8H,5,7,9H2,1-4H3,(H,16,17,18)
• InChIKey: BSOBBROKZMSRCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5,6-trimethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 2,5,6-trimethyl-N-[(1-propylimidazol-2-yl)methyl]pyrimidin-4-amine
• 别名: 2,5,6-trimethyl-N-[(1-propyl-1H-imidazol-2-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.844501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3940907
• LogD (pH = 7.4): 2.1323156
• Log P: 2.2531257
• 摩尔折射率: 78.5504 cm^3
• 极化性: 28.658201 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: 2.16
• LOG S: -2.98
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5