2-(propan-2-yl)-5-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 819214
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: N1(CCN(Cc2cnc(nc2)C(C)C)CC1)C1CCNC1
• Canonical SMILES: CC(c1ncc(cn1)CN1CCN(CC1)C1CNCC1)C
• InChI: InChI=1S/C16H27N5/c1-13(2)16-18-9-14(10-19-16)12-20-5-7-21(8-6-20)15-3-4-17-11-15/h9-10,13,15,17H,3-8,11-12H2,1-2H3
• InChIKey: KVWALNMOGSHDEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propan-2-yl)-5-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-isopropyl-5-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-5-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7473872
• LogD (pH = 7.4): -2.142639
• Log P: 1.0528288
• 摩尔折射率: 86.4319 cm^3
• 极化性: 33.686047 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.95
• LOG S: 0.51
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4