3-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 364912
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C13H17N5O3S/c1-7-10(8(2)17-12(21)16-7)11(20)14-4-3-9(19)18-13-15-5-6-22-13/h5-7H,3-4H2,1-2H3,(H,14,20)(H,15,18,19)(H2,16,17,21)
• InChIKey: JPSYKHOIEPQHEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[(4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidin-5-yl)formamido]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 4,6-dimethyl-2-oxo-N-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.762588
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.9543278
• LogD (pH = 7.4): -0.9545028
• Log P: -0.95432395
• 摩尔折射率: 82.5141 cm^3
• 极化性: 30.472548 Å^3
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.52
• LOG S: -2.0
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 5