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

• ChemBase编号: 558937
• 分子式: C11H15N5S
• 平均质量: 249.3353
• 单一同位素质量: 249.10481651
• SMILES: n1c(c(sc1CNc1nc(nc(c1)C)N)C)C
• Canonical SMILES: Cc1cc(NCc2sc(c(n2)C)C)nc(n1)N
• InChI: InChI=1S/C11H15N5S/c1-6-4-9(16-11(12)14-6)13-5-10-15-7(2)8(3)17-10/h4H,5H2,1-3H3,(H3,12,13,14,16)
• InChIKey: MTPIXKVTVBSYLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.95694
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.52197474
• LogD (pH = 7.4): 0.58005327
• Log P: 1.3318647
• 摩尔折射率: 71.2633 cm^3
• 极化性: 25.338861 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.35
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3