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

• ChemBase编号: 469270
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(C(Nc2ncnc(c2)COC)c2ccccc2)n(ccn1)C
• Canonical SMILES: COCc1ncnc(c1)NC(c1nccn1C)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-22-9-8-18-17(22)16(13-6-4-3-5-7-13)21-15-10-14(11-23-2)19-12-20-15/h3-10,12,16H,11H2,1-2H3,(H,19,20,21)
• InChIKey: XDMMDURHAYNZHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.676836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4491239
• LogD (pH = 7.4): 1.9014897
• Log P: 1.9134947
• 摩尔折射率: 90.4235 cm^3
• 极化性: 33.64232 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.32
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6