2-ethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 607341
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H26N4O/c1-2-20-22-14-18(15-23-20)21(26)25-11-9-24(10-12-25)19-8-7-16-5-3-4-6-17(16)13-19/h3-6,14-15,19H,2,7-13H2,1H3
• InChIKey: QWKLPNBZDQWJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-ethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8320995
• LogD (pH = 7.4): 2.4581606
• Log P: 2.7928584
• 摩尔折射率: 103.8439 cm^3
• 极化性: 39.221622 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.22
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3