6-methyl-N4-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 652200
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: n1c(c(sc1CCC)CNc1nc(nc(c1)C)N)C
• Canonical SMILES: CCCc1nc(c(s1)CNc1cc(C)nc(n1)N)C
• InChI: InChI=1S/C13H19N5S/c1-4-5-12-17-9(3)10(19-12)7-15-11-6-8(2)16-13(14)18-11/h6H,4-5,7H2,1-3H3,(H3,14,15,16,18)
• InChIKey: OLHQKHWKBJFUDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.033026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15654638
• LogD (pH = 7.4): 1.2508702
• Log P: 2.013446
• 摩尔折射率: 80.3327 cm^3
• 极化性: 29.005388 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.39
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5