N2-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 483132
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: n1c(sc(c1C)C)CCNc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C12H17N5S/c1-8-9(2)18-11(16-8)5-7-15-12-14-6-4-10(13-3)17-12/h4,6H,5,7H2,1-3H3,(H2,13,14,15,17)
• InChIKey: NCIFDPBVAIFSMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.791681
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4318541
• LogD (pH = 7.4): 1.5127133
• Log P: 1.7392113
• 摩尔折射率: 76.8646 cm^3
• 极化性: 27.16868 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: 2.7
• LOG S: -3.43
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5