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

• ChemBase编号: 651459
• 分子式: C13H17N5O3S2
• 平均质量: 355.43578
• 单一同位素质量: 355.07728143
• SMILES: s1c(nnc1C)SCCCNC(=O)c1nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H17N5O3S2/c1-8-17-18-13(23-8)22-6-4-5-14-11(19)9-7-10(20-2)16-12(15-9)21-3/h7H,4-6H2,1-3H3,(H,14,19)
• InChIKey: ADFJIDJCAGLXBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.28831
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4362812
• LogD (pH = 7.4): 1.4362832
• Log P: 1.4362837
• 摩尔折射率: 90.519 cm^3
• 极化性: 33.467247 Å^3
• 极化表面积: 99.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.46
• 极化表面积: 99.12 Å^2
• 可自由旋转的化学键: 8