N6-cyclopropyl-N4-methyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine

• ChemBase编号: 417476
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1nc(sc1)C)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C13H18N6S/c1-8-15-10(7-20-8)6-19(2)12-5-11(16-9-3-4-9)17-13(14)18-12/h5,7,9H,3-4,6H2,1-2H3,(H3,14,16,17,18)
• InChIKey: HRVVMYLZMPTXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-methyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-methyl-N4-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-methyl-N~4~-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.047499
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3563979
• LogD (pH = 7.4): 1.5877377
• Log P: 1.7226996
• 摩尔折射率: 83.5688 cm^3
• 极化性: 29.591576 Å^3
• 极化表面积: 79.96 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: 2.36
• LOG S: -3.33
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5