N2,N2,5,6-tetramethyl-N4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 586682
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: n1c(nc(c(c1NCc1nc(sc1)c1nccnc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1csc(n1)c1cnccn1)N(C)C
• InChI: InChI=1S/C16H19N7S/c1-10-11(2)20-16(23(3)4)22-14(10)19-7-12-9-24-15(21-12)13-8-17-5-6-18-13/h5-6,8-9H,7H2,1-4H3,(H,19,20,22)
• InChIKey: PXBFPMFPMYANBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.709967
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.30001026
• LogD (pH = 7.4): 1.6196029
• Log P: 1.9886061
• 摩尔折射率: 106.9515 cm^3
• 极化性: 35.750774 Å^3
• 极化表面积: 79.72 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: 1
• Log P: 2.08
• LOG S: -3.46
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 5