N4,N4,5-trimethyl-N2-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 722141
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: n1c(c(cnc1NC(c1nc(sc1)C)C)C)N(C)C
• Canonical SMILES: Cc1scc(n1)C(Nc1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C13H19N5S/c1-8-6-14-13(17-12(8)18(4)5)15-9(2)11-7-19-10(3)16-11/h6-7,9H,1-5H3,(H,14,15,17)
• InChIKey: DCLKOISKKKFGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4403679
• LogD (pH = 7.4): 2.4670186
• Log P: 2.5737891
• 摩尔折射率: 80.8788 cm^3
• 极化性: 29.085585 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.5
• LOG S: -3.36
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4