1-{3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}imidazolidin-2-one

• ChemBase编号: 743634
• 分子式: C26H23N5O2
• 平均质量: 437.49312
• 单一同位素质量: 437.185175
• SMILES: c12C(N(C(=O)c3cc(N4C(=O)NCC4)ccc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H23N5O2/c32-25(17-6-5-7-18(16-17)30-15-13-28-26(30)33)31-14-11-20-19-8-1-2-9-21(19)29-23(20)24(31)22-10-3-4-12-27-22/h1-10,12,16,24,29H,11,13-15H2,(H,28,33)
• InChIKey: PWKNYLQBLIMBDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}imidazolidin-2-one
• 别名: 1-(3-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.009725
• 质子受体: 3
• 里宾斯基五规则: true
• 质子供体: 2
• LogD (pH = 5.5): 2.6694965
• LogD (pH = 7.4): 2.6749043
• Log P: 2.674974
• 摩尔折射率: 125.0781 cm^3
• 极化性: 48.56693 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -6.82
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3