4-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 594326
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CC=C(CC1)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)N1CCC(=CC1)C)C
• InChI: InChI=1S/C15H21N3O2/c1-10(2)8-12-9-13(17-15(20)16-12)14(19)18-6-4-11(3)5-7-18/h4,9-10H,5-8H2,1-3H3,(H,16,17,20)
• InChIKey: PLBDIPBAPJBWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-6-(2-methylpropyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-6-(2-methylpropyl)-1H-pyrimidin-2-one
• 别名: 6-isobutyl-4-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.627784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5535396
• LogD (pH = 7.4): 1.5512986
• Log P: 1.5535684
• 摩尔折射率: 79.8451 cm^3
• 极化性: 29.568155 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.71
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3