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

• ChemBase编号: 531411
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(n(ccn1)CC)CN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1nccn1CC)C
• InChI: InChI=1S/C12H17N5O/c1-4-17-6-5-13-11(17)8-16(2)10-7-12(18-3)15-9-14-10/h5-7,9H,4,8H2,1-3H3
• InChIKey: QNXNNEAGFNYEKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8490484
• LogD (pH = 7.4): 1.431092
• Log P: 1.4486767
• 摩尔折射率: 70.7808 cm^3
• 极化性: 25.901674 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.68
• LOG S: -2.44
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5