N-[2-(5-methylthiophen-2-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase编号: 552213
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12c(N3CCC(CC3)NCCc3sc(cc3)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1ccc(s1)CCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H22N6S/c1-12-2-3-14(24-12)4-7-18-13-5-8-23(9-6-13)17-15-16(20-10-19-15)21-11-22-17/h2-3,10-11,13,18H,4-9H2,1H3,(H,19,20,21,22)
• InChIKey: LDJSJUUHWMXHOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.95411 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.660825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.71495736
• LogD (pH = 7.4): 0.0017460666
• Log P: 1.9204457
• 摩尔折射率: 97.9081 cm^3

Provided by Chembridge

• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.14