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

• ChemBase编号: 613438
• 分子式: C29H30N6O2
• 平均质量: 494.5875
• 单一同位素质量: 494.24302423
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCC(CC1)n1c(Cc2ccccc2C)nc2c1nccc2
• InChI: InChI=1S/C29H30N6O2/c1-20-6-2-3-7-21(20)19-26-32-25-10-5-13-30-27(25)35(26)23-11-15-33(16-12-23)28(36)22-8-4-9-24(18-22)34-17-14-31-29(34)37/h2-10,13,18,23H,11-12,14-17,19H2,1H3,(H,31,37)
• InChIKey: XGFUHFINLUQLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[3-(4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidine-1-carbonyl)phenyl]imidazolidin-2-one
• 别名: 1-[3-({4-[2-(2-methylbenzyl)-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): 3.031521
• LogD (pH = 7.4): 3.0320458
• Log P: 3.0320525
• 摩尔折射率: 141.8408 cm^3
• 极化性: 54.23935 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -7.46
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5