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

• ChemBase编号: 411666
• 分子式: C12H17N5S
• 平均质量: 263.36188
• 单一同位素质量: 263.12046657
• SMILES: c1(nc(nc(c1C)C)N)N(Cc1nc(cs1)C)C
• Canonical SMILES: Cc1csc(n1)CN(c1nc(N)nc(c1C)C)C
• InChI: InChI=1S/C12H17N5S/c1-7-6-18-10(14-7)5-17(4)11-8(2)9(3)15-12(13)16-11/h6H,5H2,1-4H3,(H2,13,15,16)
• InChIKey: DSTNYTNWTOTASE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.800886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06366911
• LogD (pH = 7.4): 1.3299377
• Log P: 1.834691
• 摩尔折射率: 75.483 cm^3
• 极化性: 27.17522 Å^3
• 极化表面积: 67.93 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: 1
• Log P: 2.66
• LOG S: -2.92
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3