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

• ChemBase编号: 842844
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(ncc(CN2CC(N(CC2)C(C)C)CC)cn1)N1CCCC1
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H31N5/c1-4-17-14-21(9-10-23(17)15(2)3)13-16-11-19-18(20-12-16)22-7-5-6-8-22/h11-12,15,17H,4-10,13-14H2,1-3H3
• InChIKey: KXRINWKLRLZYRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49546188
• LogD (pH = 7.4): 1.0602123
• Log P: 2.7433596
• 摩尔折射率: 97.3409 cm^3
• 极化性: 37.059223 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.31
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5