N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 628212
• 分子式: C9H12N6O2S2
• 平均质量: 300.36058
• 单一同位素质量: 300.04631565
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1sc(nn1)N)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1nnc(s1)N)S(=O)(=O)C
• InChI: InChI=1S/C9H12N6O2S2/c1-5-11-3-6(19(2,16)17)8(13-5)12-4-7-14-15-9(10)18-7/h3H,4H2,1-2H3,(H2,10,15)(H,11,12,13)
• InChIKey: KVLVTCPVQPPFPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.530886
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0776023
• LogD (pH = 7.4): -1.0773343
• Log P: -1.0773305
• 摩尔折射率: 75.3021 cm^3
• 极化性: 27.123356 Å^3
• 极化表面积: 123.75 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: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -1.96
• 极化表面积: 123.75 Å^2
• 可自由旋转的化学键: 4