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

• ChemBase编号: 579610
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(nc(cc(n1)C)C)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C12H17N5O/c1-8-4-9(2)15-12(14-8)13-6-10-5-11(7-18-3)17-16-10/h4-5H,6-7H2,1-3H3,(H,16,17)(H,13,14,15)
• InChIKey: XNTZYOSSDIRACL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 11.777207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21770325
• LogD (pH = 7.4): 0.3676286
• Log P: 0.3699468
• 摩尔折射率: 71.2675 cm^3
• 极化性: 25.835413 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 0.82
• LOG S: -1.71
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5