1-(3-{4-[({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one

• ChemBase编号: 409570
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: n12c(nc(c1)CNC1CCN(c3cc(N4C(=O)NCC4)ccc3)CC1)cccc2C
• Canonical SMILES: O=C1NCCN1c1cccc(c1)N1CCC(CC1)NCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C23H28N6O/c1-17-4-2-7-22-26-19(16-29(17)22)15-25-18-8-11-27(12-9-18)20-5-3-6-21(14-20)28-13-10-24-23(28)30/h2-7,14,16,18,25H,8-13,15H2,1H3,(H,24,30)
• InChIKey: AWOGXTGHZOMKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{4-[({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amino]piperidin-1-yl}phenyl)imidazolidin-2-one
• 别名: 1-[3-(4-{[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}-1-piperidinyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.585082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5748085
• LogD (pH = 7.4): 0.040564522
• Log P: 1.3372399
• 摩尔折射率: 119.3448 cm^3
• 极化性: 44.754253 Å^3
• 极化表面积: 64.91 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: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.68
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 5