4-(3,5-dimethoxyphenyl)-6-methyl-5-(1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 701354
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C1(=C(NC(=O)NC1c1cc(cc(c1)OC)OC)C)C(=O)N1CC=CCC1
• Canonical SMILES: COc1cc(cc(c1)OC)C1NC(=O)NC(=C1C(=O)N1CCC=CC1)C
• InChI: InChI=1S/C19H23N3O4/c1-12-16(18(23)22-7-5-4-6-8-22)17(21-19(24)20-12)13-9-14(25-2)11-15(10-13)26-3/h4-5,9-11,17H,6-8H2,1-3H3,(H2,20,21,24)
• InChIKey: KVKADDYPWMFRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethoxyphenyl)-6-methyl-5-(1,2,3,6-tetrahydropyridine-1-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-(3,6-dihydro-2H-pyridine-1-carbonyl)-4-(3,5-dimethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-4-(3,5-dimethoxyphenyl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.643872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4736848
• LogD (pH = 7.4): 0.4736837
• Log P: 0.47368592
• 摩尔折射率: 99.5628 cm^3
• 极化性: 37.25392 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.37
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4