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

• ChemBase编号: 742771
• 分子式: C10H11N7S
• 平均质量: 261.30624
• 单一同位素质量: 261.07966439
• SMILES: n1c2c(c(nc1N)NCc1nc(sc1)C)nc[nH]2
• Canonical SMILES: Cc1scc(n1)CNc1nc(N)nc2c1nc[nH]2
• InChI: InChI=1S/C10H11N7S/c1-5-15-6(3-18-5)2-12-8-7-9(14-4-13-7)17-10(11)16-8/h3-4H,2H2,1H3,(H4,11,12,13,14,16,17)
• InChIKey: XDPZJQRDYOIHAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.731964
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.20697983
• LogD (pH = 7.4): 0.20649865
• Log P: 0.20835394
• 摩尔折射率: 70.4786 cm^3
• 极化性: 25.499874 Å^3
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.0
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 3