N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 750478
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c12c(N3CCC(NC(c4n(ccn4)C)C(C)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(C(c1nccn1C)NC1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C18H26N8/c1-12(2)14(17-19-6-9-25(17)3)24-13-4-7-26(8-5-13)18-15-16(21-10-20-15)22-11-23-18/h6,9-14,24H,4-5,7-8H2,1-3H3,(H,20,21,22,23)
• InChIKey: GDSKVKMIVVIRMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC传统名: N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• 别名: N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.876735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4323285
• LogD (pH = 7.4): 0.30257657
• Log P: 1.2301313
• 摩尔折射率: 101.7645 cm^3
• 极化性: 38.878433 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.25
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 5