2-amino-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 318032
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: s1c(nnc1C)SCCNC(=O)c1nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCCSc1nnc(s1)C)C
• InChI: InChI=1S/C14H20N6OS2/c1-8(2)6-10-7-11(18-13(15)17-10)12(21)16-4-5-22-14-20-19-9(3)23-14/h7-8H,4-6H2,1-3H3,(H,16,21)(H2,15,17,18)
• InChIKey: CMHGQXYWMMPWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.135874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6752245
• LogD (pH = 7.4): 1.6758612
• Log P: 1.6758693
• 摩尔折射率: 95.6361 cm^3
• 极化性: 34.91897 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 7