1-(3-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenyl)ethan-1-one

• ChemBase编号: 545012
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(CC(c2cc(c3cc(C(=O)C)ccc3)ncc2)CC1)Cc1cncnc1
• Canonical SMILES: CC(=O)c1cccc(c1)c1nccc(c1)C1CCN(C1)Cc1cncnc1
• InChI: InChI=1S/C22H22N4O/c1-16(27)18-3-2-4-20(9-18)22-10-19(5-7-25-22)21-6-8-26(14-21)13-17-11-23-15-24-12-17/h2-5,7,9-12,15,21H,6,8,13-14H2,1H3
• InChIKey: RPRBGYBOSHRADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenyl)ethanone
• 别名: 1-(3-{4-[1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]pyridin-2-yl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.97811
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07614951
• LogD (pH = 7.4): 1.6902316
• Log P: 2.2687573
• 摩尔折射率: 106.3827 cm^3
• 极化性: 41.879467 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.83
• LOG S: -2.37
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5