{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 463336
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(n(ccn1)C)C(C1CCN(c2nc(nc(c2)CN)C)CC1)O
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C16H24N6O/c1-11-19-13(10-17)9-14(20-11)22-6-3-12(4-7-22)15(23)16-18-5-8-21(16)2/h5,8-9,12,15,23H,3-4,6-7,10,17H2,1-2H3
• InChIKey: DSNSKVPOMZMHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328672
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.561982
• LogD (pH = 7.4): -0.51248
• Log P: 0.59097093
• 摩尔折射率: 90.1187 cm^3
• 极化性: 33.919624 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.09
• LOG S: -0.88
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 4