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

• ChemBase编号: 645234
• 分子式: C13H17N5O3S2
• 平均质量: 355.43578
• 单一同位素质量: 355.07728143
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCSc1sc(nn1)C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H17N5O3S2/c1-8-15-16-12(23-8)22-6-4-5-14-11(20)9-7-10(19)18(3)13(21)17(9)2/h7H,4-6H2,1-3H3,(H,14,20)
• InChIKey: KSMCFOULESAZNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.395101
• LogD (pH = 7.4): -0.3950984
• Log P: -0.3950983
• 摩尔折射率: 90.7946 cm^3
• 极化性: 33.331554 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.57
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 6