N2,N4-dimethyl-N2-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 574403
• 分子式: C13H19N5S
• 平均质量: 277.38846
• 单一同位素质量: 277.13611663
• SMILES: n1c(N(Cc2nc(sc2)C(C)C)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C13H19N5S/c1-9(2)12-16-10(8-19-12)7-18(4)13-15-6-5-11(14-3)17-13/h5-6,8-9H,7H2,1-4H3,(H,14,15,17)
• InChIKey: STHKODPTWAQIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-dimethyl-N2-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N2,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~2~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5181173
• LogD (pH = 7.4): 2.5842907
• Log P: 2.7351255
• 摩尔折射率: 80.5451 cm^3
• 极化性: 29.161243 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.94
• LOG S: -3.74
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5