N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 825903
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1[nH]c(cc1CNc1cc(ncn1)C1CCNCC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C15H22N6O/c1-22-9-13-6-12(20-21-13)8-17-15-7-14(18-10-19-15)11-2-4-16-5-3-11/h6-7,10-11,16H,2-5,8-9H2,1H3,(H,20,21)(H,17,18,19)
• InChIKey: RNJZMULJOHYFKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.785916
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9704487
• LogD (pH = 7.4): -2.2129824
• Log P: 0.15590881
• 摩尔折射率: 87.4751 cm^3
• 极化性: 32.223766 Å^3
• 极化表面积: 87.75 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: 5
• 质子供体: 3
• Log P: 0.03
• LOG S: -1.41
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 6