N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 560787
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1n(ccn1)CC
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1nccn1CC
• InChI: InChI=1S/C17H23N7/c1-4-9-24-13(3)14(11-21-24)15-6-7-19-17(22-15)20-12-16-18-8-10-23(16)5-2/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,19,20,22)
• InChIKey: BBIMHZJNGZVSEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-4-(5-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-(5-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 极化性: 36.499485 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.439288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4609208
• LogD (pH = 7.4): 1.9838741
• Log P: 2.0007806
• 摩尔折射率: 107.4917 cm^3

Provided by Chembridge

• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.08