N-(2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 462619
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC1Cc2c(C1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NC2Cc3c(C2)cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C16H17N3O3/c1-18-13(9-14(20)19(2)16(18)22)15(21)17-12-7-10-5-3-4-6-11(10)8-12/h3-6,9,12H,7-8H2,1-2H3,(H,17,21)
• InChIKey: DARRAVDBCXBYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.992513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7492108
• LogD (pH = 7.4): 0.74921095
• Log P: 0.74921095
• 摩尔折射率: 82.1343 cm^3
• 极化性: 30.695778 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.35
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 2