5-ethyl-N4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 755696
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: n1c(c(cnc1N)CC)NCc1c(nns1)C(C)C
• Canonical SMILES: CCc1cnc(nc1NCc1snnc1C(C)C)N
• InChI: InChI=1S/C12H18N6S/c1-4-8-5-15-12(13)16-11(8)14-6-9-10(7(2)3)17-18-19-9/h5,7H,4,6H2,1-3H3,(H3,13,14,15,16)
• InChIKey: SVXXVYUCVFLMBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.553862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4960303
• LogD (pH = 7.4): 2.5701082
• Log P: 2.7453637
• 摩尔折射率: 80.0058 cm^3
• 极化性: 28.26579 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -2.59
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5