dimethyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 403639
• 分子式: C16H23N9
• 平均质量: 341.41412
• 单一同位素质量: 341.20764178
• SMILES: n1(c(nnc1C1CCN(c2c3c([nH]cn3)ncn2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C16H23N9/c1-23(2)8-12-21-22-15(24(12)3)11-4-6-25(7-5-11)16-13-14(18-9-17-13)19-10-20-16/h9-11H,4-8H2,1-3H3,(H,17,18,19,20)
• InChIKey: BNKBYRDZVFGGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(9H-purin-6-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• Acid pKa: 9.908123
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2595942
• LogD (pH = 7.4): -0.16523284
• Log P: -0.04195841
• 摩尔折射率: 98.5018 cm^3
• 极化性: 36.0941 Å^3
• 极化表面积: 91.65 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: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -1.33
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4