N-methyl-1-(9H-purin-6-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 700778
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c1(c(n(nc1C)C)C)CN(C1CCN(c2c3c([nH]cn3)ncn2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1nc[nH]2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N8/c1-12-15(13(2)25(4)23-12)9-24(3)14-5-7-26(8-6-14)18-16-17(20-10-19-16)21-11-22-18/h10-11,14H,5-9H2,1-4H3,(H,19,20,21,22)
• InChIKey: DKCPYQNHWKTCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(9H-purin-6-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: N-methyl-1-(9H-purin-6-yl)-N-[(trimethylpyrazol-4-yl)methyl]piperidin-4-amine
• 别名: N-methyl-1-(9H-purin-6-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.88362
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3197014
• LogD (pH = 7.4): -0.55874354
• Log P: 0.6257914
• 摩尔折射率: 115.0358 cm^3
• 极化性: 38.712944 Å^3
• 极化表面积: 78.76 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: 1
• Log P: 1.98
• LOG S: -2.47
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4