N2-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 383782
• 分子式: C13H17N5S
• 平均质量: 275.37258
• 单一同位素质量: 275.12046657
• SMILES: n1c(sc2c1CCC2)CCNc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C13H17N5S/c1-14-11-5-7-15-13(18-11)16-8-6-12-17-9-3-2-4-10(9)19-12/h5,7H,2-4,6,8H2,1H3,(H2,14,15,16,18)
• InChIKey: OSTCZXZCUPRWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.791681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6709581
• LogD (pH = 7.4): 1.7495526
• Log P: 1.9760213
• 摩尔折射率: 79.6123 cm^3
• 极化性: 28.284456 Å^3
• 极化表面积: 62.73 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.57
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5