N4-methyl-N2-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 347317
• 分子式: C13H13N7S
• 平均质量: 299.35422
• 单一同位素质量: 299.09531445
• SMILES: n1c(scc1CNc1nc(ccn1)NC)c1ncccn1
• Canonical SMILES: CNc1ccnc(n1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C13H13N7S/c1-14-10-3-6-17-13(20-10)18-7-9-8-21-12(19-9)11-15-4-2-5-16-11/h2-6,8H,7H2,1H3,(H2,14,17,18,20)
• InChIKey: HFNQIKLCQVOBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.108417
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.42683175
• LogD (pH = 7.4): 1.453102
• Log P: 1.6546096
• 摩尔折射率: 104.709 cm^3
• 极化性: 29.752926 Å^3
• 极化表面积: 88.51 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: 1.03
• LOG S: -2.27
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5