5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 587572
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(ncc(CN2CCN(CC2)CCOc2ccccc2)cn1)N1CCCC1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-6-20(7-3-1)27-15-14-24-10-12-25(13-11-24)18-19-16-22-21(23-17-19)26-8-4-5-9-26/h1-3,6-7,16-17H,4-5,8-15,18H2
• InChIKey: PPHRAYPFUMIJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.51948005
• LogD (pH = 7.4): 2.217014
• Log P: 2.6749287
• 摩尔折射率: 109.7829 cm^3
• 极化性: 41.803326 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.6
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7