1,3-dimethyl-6-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 334987
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=c1cc(C(=O)N2CCC(=CC2)c2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C18H19N3O3/c1-19-15(12-16(22)20(2)18(19)24)17(23)21-10-8-14(9-11-21)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3
• InChIKey: UFYVHHRNMXIRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.24

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0203474
• LogD (pH = 7.4): 1.0203477
• Log P: 1.0203477
• 摩尔折射率: 92.1652 cm^3
• 极化性: 34.196476 Å^3
• 极化表面积: 60.93 Å^2