N2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 365597
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: n1c(csc1CNc1nc(ccn1)NC)C(C)(C)C
• Canonical SMILES: CNc1ccnc(n1)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C13H19N5S/c1-13(2,3)9-8-19-11(17-9)7-16-12-15-6-5-10(14-4)18-12/h5-6,8H,7H2,1-4H3,(H2,14,15,16,18)
• InChIKey: SXPCZMHRNLTADW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.800894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3791747
• LogD (pH = 7.4): 2.4555845
• Log P: 2.6558743
• 摩尔折射率: 80.8113 cm^3
• 极化性: 29.161438 Å^3
• 极化表面积: 62.73 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: 2.93
• LOG S: -3.72
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5