N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-6-propylpyrimidin-4-amine

• ChemBase编号: 403983
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1c(cc(nc1C)CCC)NCc1n(cnc1)CC
• Canonical SMILES: CCCc1cc(NCc2cncn2CC)nc(n1)C
• InChI: InChI=1S/C14H21N5/c1-4-6-12-7-14(18-11(3)17-12)16-9-13-8-15-10-19(13)5-2/h7-8,10H,4-6,9H2,1-3H3,(H,16,17,18)
• InChIKey: DIOGVBQMUGHPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-6-propylpyrimidin-4-amine
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-2-methyl-6-propylpyrimidin-4-amine
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-2-methyl-6-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.342241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.100308724
• LogD (pH = 7.4): 1.8592116
• Log P: 2.0086975
• 摩尔折射率: 78.7636 cm^3
• 极化性: 28.733152 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.12
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6