2,4-dimethyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidine

• ChemBase编号: 408990
• 分子式: C18H19N3O
• 平均质量: 293.36296
• 单一同位素质量: 293.15281224
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C18H19N3O/c1-13-17(12-19-14(2)20-13)18(22)21-10-8-16(9-11-21)15-6-4-3-5-7-15/h3-8,12H,9-11H2,1-2H3
• InChIKey: OSPGHPBLVGSFCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3161588
• LogD (pH = 7.4): 2.3164093
• Log P: 2.3164124
• 摩尔折射率: 88.2916 cm^3
• 极化性: 32.809048 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.69
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2