N-phenyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 816909
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: C(=O)(N1CC=C(CC1)c1ccccc1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c27-21(26-13-11-18(12-14-26)17-7-3-1-4-8-17)19-15-23-22(24-16-19)25-20-9-5-2-6-10-20/h1-11,15-16H,12-14H2,(H,23,24,25)
• InChIKey: WZJDMXHNWSBSSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: N-phenyl-5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyrimidin-2-amine
• 别名: N-phenyl-5-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 12.809158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.626685
• LogD (pH = 7.4): 3.6266885
• Log P: 3.6266901
• 摩尔折射率: 107.5079 cm^3
• 极化性: 40.017536 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.98
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4