N2,N2,N4,5,6-pentamethyl-N4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 713543
• 分子式: C13H20N6S
• 平均质量: 292.4031
• 单一同位素质量: 292.14701567
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)Cc1snnc1C
• InChI: InChI=1S/C13H20N6S/c1-8-9(2)14-13(18(4)5)15-12(8)19(6)7-11-10(3)16-17-20-11/h7H2,1-6H3
• InChIKey: OVJTZTUWHPATIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,5,6-pentamethyl-N4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,5,6-pentamethyl-N4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1103297
• LogD (pH = 7.4): 2.4369724
• Log P: 2.7608786
• 摩尔折射率: 84.7579 cm^3
• 极化性: 30.022505 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.34
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4