1-[4-(2-{4-[2-(cyclopentylmethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-oxoethyl)phenyl]imidazolidin-2-one

• ChemBase编号: 640656
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: n1(c(nc2c1nccc2)CC1CCCC1)C1CCN(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1c(CC2CCCC2)nc2c1nccc2)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C28H34N6O2/c35-26(19-21-7-9-22(10-8-21)33-17-14-30-28(33)36)32-15-11-23(12-16-32)34-25(18-20-4-1-2-5-20)31-24-6-3-13-29-27(24)34/h3,6-10,13,20,23H,1-2,4-5,11-12,14-19H2,(H,30,36)
• InChIKey: JNXMNQYOOISBMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.521052
• LogD (pH = 7.4): 2.5219798
• Log P: 2.5219917
• 摩尔折射率: 137.3054 cm^3
• 极化性: 53.419765 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -7.16
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6