1-[3-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]imidazolidin-2-one

• ChemBase编号: 382924
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC1)C1CCC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1
• InChI: InChI=1S/C25H28N6O2/c32-24(18-6-2-7-20(16-18)30-15-12-27-25(30)33)29-13-9-19(10-14-29)31-22(17-4-1-5-17)28-21-8-3-11-26-23(21)31/h2-3,6-8,11,16-17,19H,1,4-5,9-10,12-15H2,(H,27,33)
• InChIKey: RZMOLZOCJITBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[3-(4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]imidazolidin-2-one
• 别名: 1-(3-{[4-(2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl)-1-piperidinyl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9079307
• LogD (pH = 7.4): 1.9086471
• Log P: 1.9086562
• 摩尔折射率: 124.0779 cm^3
• 极化性: 47.683907 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -7.05
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4