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

• ChemBase编号: 594427
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C15H16N6O2S/c1-8-12(9(2)20-15(23)19-8)13(22)18-5-10-7-24-14(21-10)11-6-16-3-4-17-11/h3-4,6-8H,5H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: LNLRKYBLYKUBJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.595675
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0066524
• LogD (pH = 7.4): -1.0066537
• Log P: -1.0066512
• 摩尔折射率: 98.4857 cm^3
• 极化性: 33.991875 Å^3
• 极化表面积: 108.9 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: 3
• Log P: 0.93
• LOG S: -2.5
• 极化表面积: 108.9 Å^2
• 可自由旋转的化学键: 4