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

• ChemBase编号: 594713
• 分子式: C13H21N7S
• 平均质量: 307.41774
• 单一同位素质量: 307.15791471
• SMILES: n1c(nc(cc1N(Cc1c(nns1)C)C)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(cc(n1)N)N(Cc1snnc1C)C)CC
• InChI: InChI=1S/C13H21N7S/c1-5-20(6-2)13-15-11(14)7-12(16-13)19(4)8-10-9(3)17-18-21-10/h7H,5-6,8H2,1-4H3,(H2,14,15,16)
• InChIKey: NSYSIMRWWYDUGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3732129
• LogD (pH = 7.4): 2.5031376
• Log P: 2.5952346
• 摩尔折射率: 89.6363 cm^3
• 极化性: 31.324474 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.53
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 6