4-ethyl-2-methyl-6-{4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 640804
• 分子式: C21H31N5S
• 平均质量: 385.56934
• 单一同位素质量: 385.23001702
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CCN(Cc3sccc3)CC2)CC1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(CC1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H31N5S/c1-3-18-15-21(23-17(2)22-18)26-8-6-19(7-9-26)25-12-10-24(11-13-25)16-20-5-4-14-27-20/h4-5,14-15,19H,3,6-13,16H2,1-2H3
• InChIKey: OKFLTKMOZURXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-methyl-6-{4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-2-methyl-6-{4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-2-methyl-6-{4-[4-(2-thienylmethyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3500887
• LogD (pH = 7.4): 2.633266
• Log P: 3.7316432
• 摩尔折射率: 114.3109 cm^3
• 极化性: 43.29803 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: 2.16
• LOG S: -2.85
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5