1-{2-[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]pyrimidin-4-yl}piperidin-3-ol

• ChemBase编号: 715413
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1c(N(Cc2cc(c3nnn[nH]3)ccc2)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C18H22N8O/c1-25(11-13-4-2-5-14(10-13)17-21-23-24-22-17)18-19-8-7-16(20-18)26-9-3-6-15(27)12-26/h2,4-5,7-8,10,15,27H,3,6,9,11-12H2,1H3,(H,21,22,23,24)
• InChIKey: OVRNGKICNICSDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.29165
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.085261926
• LogD (pH = 7.4): 0.60910934
• Log P: 0.11450636
• 摩尔折射率: 117.3173 cm^3
• 极化性: 38.53415 Å^3
• 极化表面积: 106.95 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: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.46
• 极化表面积: 106.95 Å^2
• 可自由旋转的化学键: 5