3-{5-[2-(3-methylphenyl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}propanamide

• ChemBase编号: 781615
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: n1c(c(n(c1)CCC(=O)N)c1cnc(nc1)c1cc(ccc1)C)c1ccccc1
• Canonical SMILES: NC(=O)CCn1cnc(c1c1cnc(nc1)c1cccc(c1)C)c1ccccc1
• InChI: InChI=1S/C23H21N5O/c1-16-6-5-9-18(12-16)23-25-13-19(14-26-23)22-21(17-7-3-2-4-8-17)27-15-28(22)11-10-20(24)29/h2-9,12-15H,10-11H2,1H3,(H2,24,29)
• InChIKey: PFMPPVJSKOSHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(3-methylphenyl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}propanamide
• IUPAC传统名: 3-{5-[2-(3-methylphenyl)pyrimidin-5-yl]-4-phenylimidazol-1-yl}propanamide
• 别名: 3-{5-[2-(3-methylphenyl)pyrimidin-5-yl]-4-phenyl-1H-imidazol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.285255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3011467
• LogD (pH = 7.4): 3.4451272
• Log P: 3.447363
• 摩尔折射率: 123.4102 cm^3
• 极化性: 46.127613 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.31
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6