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

• ChemBase编号: 822813
• 分子式: C16H20ClN7S
• 平均质量: 377.8949
• 单一同位素质量: 377.11894236
• SMILES: c12c(N3CCC(CC3)NCCc3sc(c(n3)C)Cl)ncnc1[nH]cn2
• Canonical SMILES: Cc1nc(sc1Cl)CCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20ClN7S/c1-10-14(17)25-12(23-10)2-5-18-11-3-6-24(7-4-11)16-13-15(20-8-19-13)21-9-22-16/h8-9,11,18H,2-7H2,1H3,(H,19,20,21,22)
• InChIKey: XSVHJOIXAGBXDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.655626
• LogD (pH = 7.4): -0.54507893
• Log P: 1.1627179
• 摩尔折射率: 98.8875 cm^3
• 极化性: 38.053135 Å^3
• 极化表面积: 82.62 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: 2.95
• LOG S: -3.46
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5