N6-methyl-N6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

• ChemBase编号: 542933
• 分子式: C16H15N7S
• 平均质量: 337.4022
• 单一同位素质量: 337.11096452
• SMILES: c1(c2c(nc(n1)N)[nH]cn2)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: Nc1nc(N(Cc2csc(n2)c2ccccc2)C)c2c(n1)[nH]cn2
• InChI: InChI=1S/C16H15N7S/c1-23(14-12-13(19-9-18-12)21-16(17)22-14)7-11-8-24-15(20-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H3,17,18,19,21,22)
• InChIKey: PPSAQHDNQKDQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-methyl-N6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
• IUPAC传统名: N6-methyl-N6-[(2-phenyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine
• 别名: N~6~-methyl-N~6~-[(2-phenyl-1,3-thiazol-4-yl)methyl]-9H-purine-2,6-diamine

理论计算性质

JChem

• Acid pKa: 9.704227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7448916
• LogD (pH = 7.4): 2.7433796
• Log P: 2.745325
• 摩尔折射率: 105.3743 cm^3
• 极化性: 35.79722 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.48
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4