4-methyl-6-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 426227
• 分子式: C24H24N4O2
• 平均质量: 400.47296
• 单一同位素质量: 400.18992603
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H24N4O2/c1-16-14-21(27-24(25)26-16)23(30)28-13-5-8-20(15-28)22(29)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,14,20H,5,8,13,15H2,1H3,(H2,25,26,27)
• InChIKey: MFGOEISDRDYSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(4-phenylbenzoyl)piperidine-1-carbonyl]pyrimidin-2-amine
• 别名: {1-[(2-amino-6-methyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(4-biphenylyl)methanone

理论计算性质

JChem

• Acid pKa: 15.966972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3442807
• LogD (pH = 7.4): 3.3452783
• Log P: 3.345291
• 摩尔折射率: 117.6412 cm^3
• 极化性: 45.20185 Å^3
• 极化表面积: 89.18 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.78
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 4