4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 642608
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCCOCCC
• Canonical SMILES: CCCOCCNC(=O)C1=C(C)NC(=O)NC1C
• InChI: InChI=1S/C12H21N3O3/c1-4-6-18-7-5-13-11(16)10-8(2)14-12(17)15-9(10)3/h8H,4-7H2,1-3H3,(H,13,16)(H2,14,15,17)
• InChIKey: FEHIZNDPRITSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-(2-propoxyethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.734318
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6143104
• LogD (pH = 7.4): -0.61431164
• Log P: -0.61430985
• 摩尔折射率: 69.0872 cm^3
• 极化性: 26.156569 Å^3
• 极化表面积: 79.46 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: 3
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.31
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6