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

• ChemBase编号: 587644
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1c(c(sc1C)CNc1nc(nc(c1)C)N)CC
• Canonical SMILES: CCc1nc(sc1CNc1cc(C)nc(n1)N)C
• InChI: InChI=1S/C12H17N5S/c1-4-9-10(18-8(3)16-9)6-14-11-5-7(2)15-12(13)17-11/h5H,4,6H2,1-3H3,(H3,13,14,15,17)
• InChIKey: RATJONFWWFANLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.033014
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.28819063
• LogD (pH = 7.4): 0.8063008
• Log P: 1.5688775
• 摩尔折射率: 75.7317 cm^3
• 极化性: 27.17023 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.87
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4