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

• ChemBase编号: 828761
• 分子式: C23H21N3O
• 平均质量: 355.43234
• 单一同位素质量: 355.16846231
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)c1ccccc1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C23H21N3O/c1-17-24-16-21(22(25-17)20-10-6-3-7-11-20)23(27)26-14-12-19(13-15-26)18-8-4-2-5-9-18/h2-12,16H,13-15H2,1H3
• InChIKey: NINXGQNDNYSTAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-phenyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-methyl-4-phenyl-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrimidine
• 别名: 2-methyl-4-phenyl-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): 4.1595902
• LogD (pH = 7.4): 4.15975
• Log P: 4.159752
• 摩尔折射率: 108.4643 cm^3
• 极化性: 42.057957 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.73
• LOG S: -4.12
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3