N-propyl-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 592165
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2cnc(nc2)NCCC)CC1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H31N5/c1-2-9-23-22-24-15-18(16-25-22)17-26-10-12-27(13-11-26)21-8-7-19-5-3-4-6-20(19)14-21/h3-6,15-16,21H,2,7-14,17H2,1H3,(H,23,24,25)
• InChIKey: QVAXIQGVTWWKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-propyl-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40884107
• LogD (pH = 7.4): 2.11769
• Log P: 3.4265049
• 摩尔折射率: 113.6759 cm^3
• 极化性: 42.82935 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.04
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6