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

• ChemBase编号: 391417
• 分子式: C12H15N5O3S
• 平均质量: 309.3442
• 单一同位素质量: 309.08956037
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1nnc(s1)CC)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H15N5O3S/c1-4-8-14-15-9(21-8)6-13-11(19)7-5-10(18)17(3)12(20)16(7)2/h5H,4,6H2,1-3H3,(H,13,19)
• InChIKey: QXCLQULLZHSTQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.928474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96729463
• LogD (pH = 7.4): -0.96729386
• Log P: -0.96729267
• 摩尔折射率: 78.1253 cm^3
• 极化性: 28.43435 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.65
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 4