5-methyl-N4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 369564
• 分子式: C13H18N6S
• 平均质量: 290.38722
• 单一同位素质量: 290.13136561
• SMILES: c1(nc(cs1)CNc1nc(ncc1C)N)N1CCCC1
• Canonical SMILES: Nc1ncc(c(n1)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C13H18N6S/c1-9-6-16-12(14)18-11(9)15-7-10-8-20-13(17-10)19-4-2-3-5-19/h6,8H,2-5,7H2,1H3,(H3,14,15,16,18)
• InChIKey: ZJHNWFGTKJJTKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.589937
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8779736
• LogD (pH = 7.4): 1.9543
• Log P: 2.1430817
• 摩尔折射率: 83.6589 cm^3
• 极化性: 29.59368 Å^3
• 极化表面积: 79.96 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: 2
• Log P: 1.17
• LOG S: -3.25
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4