N-(propan-2-yl)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 745334
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(ncc(CN2CCN(Cc3cnccc3)CC2)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)CN1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C18H26N6/c1-15(2)22-18-20-11-17(12-21-18)14-24-8-6-23(7-9-24)13-16-4-3-5-19-10-16/h3-5,10-12,15H,6-9,13-14H2,1-2H3,(H,20,21,22)
• InChIKey: FXOGZSAMFNZQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-isopropyl-5-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.503523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6582663
• LogD (pH = 7.4): 0.9520555
• Log P: 1.2699996
• 摩尔折射率: 99.078 cm^3
• 极化性: 37.27016 Å^3
• 极化表面积: 57.18 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: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: 0.49
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6