1-[3-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 372463
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C13H17N3O3/c1-10-2-6-15(7-3-10)12(18)5-9-16-8-4-11(17)14-13(16)19/h2,4,8H,3,5-7,9H2,1H3,(H,14,17,19)
• InChIKey: RQLYSBCQZWTBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)-3-oxopropyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[3-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropyl]-3H-pyrimidine-2,4-dione
• 别名: 1-[3-(4-methyl-3,6-dihydropyridin-1(2H)-yl)-3-oxopropyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38851973
• LogD (pH = 7.4): -0.3903575
• Log P: -0.38849616
• 摩尔折射率: 70.6522 cm^3
• 极化性: 26.414995 Å^3
• 极化表面积: 69.72 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: -0.01
• LOG S: -2.42
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 3