N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine

• ChemBase编号: 693010
• 分子式: C18H20N6S2
• 平均质量: 384.5216
• 单一同位素质量: 384.11908667
• SMILES: c12nc(cn1CCS2)CNc1nc(nc(c1)N)SCc1c(C)cccc1
• Canonical SMILES: Nc1cc(NCc2cn3c(n2)SCC3)nc(n1)SCc1ccccc1C
• InChI: InChI=1S/C18H20N6S2/c1-12-4-2-3-5-13(12)11-26-17-22-15(19)8-16(23-17)20-9-14-10-24-6-7-25-18(24)21-14/h2-5,8,10H,6-7,9,11H2,1H3,(H3,19,20,22,23)
• InChIKey: HYVVFHZCIBDGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• IUPAC传统名: N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-{[(2-methylphenyl)methyl]sulfanyl}pyrimidine-4,6-diamine
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(2-methylbenzyl)thio]pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 17.664268
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.356417
• LogD (pH = 7.4): 3.7321055
• Log P: 4.11603
• 摩尔折射率: 113.0597 cm^3
• 极化性: 41.273823 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.33
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6