4-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 567341
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(N(Cc2nc(c[nH]2)C)C)nccc1OCC
• Canonical SMILES: CCOc1ccnc(n1)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C12H17N5O/c1-4-18-11-5-6-13-12(16-11)17(3)8-10-14-7-9(2)15-10/h5-7H,4,8H2,1-3H3,(H,14,15)
• InChIKey: HJBFGDWKPIWHOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-ethoxy-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.999355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7694601
• LogD (pH = 7.4): 1.4209193
• Log P: 1.4406992
• 摩尔折射率: 70.1081 cm^3
• 极化性: 25.910809 Å^3
• 极化表面积: 66.93 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.66
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5