6-(methoxymethyl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 519392
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1n[nH]c(n1)c1cc(CNc2ncnc(c2)COC)ccc1
• Canonical SMILES: COCc1ncnc(c1)NCc1cccc(c1)c1[nH]nnn1
• InChI: InChI=1S/C14H15N7O/c1-22-8-12-6-13(17-9-16-12)15-7-10-3-2-4-11(5-10)14-18-20-21-19-14/h2-6,9H,7-8H2,1H3,(H,15,16,17)(H,18,19,20,21)
• InChIKey: UOBCGIWBZUMWBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[3-(1H-tetrazol-5-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 4.3344655
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.013858819
• LogD (pH = 7.4): -0.519233
• Log P: 0.65084034
• 摩尔折射率: 96.2493 cm^3
• 极化性: 30.825747 Å^3
• 极化表面积: 101.5 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -1.78
• 极化表面积: 101.5 Å^2
• 可自由旋转的化学键: 6