N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 383655
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: c12c(N3CCC(CC3)N(CCc3c(ncs3)C)C)ncnc1[nH]cn2
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1nc[nH]2)CCc1scnc1C
• InChI: InChI=1S/C17H23N7S/c1-12-14(25-11-22-12)5-6-23(2)13-3-7-24(8-4-13)17-15-16(19-9-18-15)20-10-21-17/h9-11,13H,3-8H2,1-2H3,(H,18,19,20,21)
• InChIKey: GHHOLOAHHOSTGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.972142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0960076
• LogD (pH = 7.4): -0.6171509
• Log P: 0.9431862
• 摩尔折射率: 100.8406 cm^3
• 极化性: 37.92439 Å^3
• 极化表面积: 73.83 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: 1
• Log P: 1.95
• LOG S: -2.46
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5