2-cyclopropyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 847563
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c23-18-16(12-20-17(21-18)15-6-7-15)19(24)22-10-8-14(9-11-22)13-4-2-1-3-5-13/h1-5,8,12,15H,6-7,9-11H2,(H,20,21,23)
• InChIKey: UTZGUONRXLIQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.947097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6584761
• LogD (pH = 7.4): 1.6478677
• Log P: 1.6586154
• 摩尔折射率: 91.9204 cm^3
• 极化性: 34.815674 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: 1.15
• LOG S: -2.53
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3