1-(2-methyl-5-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 706776
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N2CCC(Nc3ncccc3)CC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C21H25N5O2/c1-15-5-6-16(14-18(15)26-13-10-23-21(26)28)20(27)25-11-7-17(8-12-25)24-19-4-2-3-9-22-19/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,22,24)(H,23,28)
• InChIKey: BUEDUQSAHJRWES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-5-{4-[(pyridin-2-yl)amino]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[4-(pyridin-2-ylamino)piperidine-1-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(2-methyl-5-{[4-(2-pyridinylamino)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27572212
• LogD (pH = 7.4): 1.2020139
• Log P: 1.2644874
• 摩尔折射率: 109.4257 cm^3
• 极化性: 40.37615 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 0.39
• LOG S: -2.3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4