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

• ChemBase编号: 772016
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(CC1Cc2c(C1)cccc2)(C)C)C
• Canonical SMILES: O=c1cc(C(=O)NC(CC2Cc3c(C2)cccc3)(C)C)n(c(=O)n1C)C
• InChI: InChI=1S/C20H25N3O3/c1-20(2,12-13-9-14-7-5-6-8-15(14)10-13)21-18(25)16-11-17(24)23(4)19(26)22(16)3/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,25)
• InChIKey: XNMMQIYMLKJEJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.12799
• LogD (pH = 7.4): 2.1279902
• Log P: 2.1279902
• 摩尔折射率: 100.6001 cm^3
• 极化性: 37.89309 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.43
• 极化表面积: 73.1 Å^2
• 可自由旋转的化学键: 4