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

• ChemBase编号: 321692
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c([nH]cc1C)CN(c1cc(ncn1)COC)C
• Canonical SMILES: COCc1ncnc(c1)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C12H17N5O/c1-9-5-13-11(16-9)6-17(2)12-4-10(7-18-3)14-8-15-12/h4-5,8H,6-7H2,1-3H3,(H,13,16)
• InChIKey: XWFKZQNHDGWOMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.000615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.120796986
• LogD (pH = 7.4): 0.5006175
• Log P: 0.5200252
• 摩尔折射率: 69.9952 cm^3
• 极化性: 25.91526 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: -0.11
• LOG S: -2.25
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5