2-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 833963
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: C(=O)(N1CCCC1)CN1CCN(Cc2cnc(nc2)c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O/c1-18-5-4-6-20(13-18)22-23-14-19(15-24-22)16-25-9-11-26(12-10-25)17-21(28)27-7-2-3-8-27/h4-6,13-15H,2-3,7-12,16-17H2,1H3
• InChIKey: JJUAWASVJJONRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
• 别名: 2-(3-methylphenyl)-5-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6733784
• LogD (pH = 7.4): 2.0741842
• Log P: 2.2357059
• 摩尔折射率: 123.0086 cm^3
• 极化性: 43.64794 Å^3
• 极化表面积: 52.57 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: 2.58
• LOG S: -4.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5