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

• ChemBase编号: 570346
• 分子式: C13H19N5O2S2
• 平均质量: 341.45226
• 单一同位素质量: 341.09801687
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H19N5O2S2/c1-7-10(8(2)16-12(20)15-7)11(19)14-5-4-6-21-13-18-17-9(3)22-13/h7H,4-6H2,1-3H3,(H,14,19)(H2,15,16,20)
• InChIKey: AJSKDKMDWBNDIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.590181
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.4781873
• LogD (pH = 7.4): -0.4781866
• Log P: -0.4781841
• 摩尔折射率: 89.7788 cm^3
• 极化性: 33.190884 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.08
• LOG S: -2.61
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6