[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 677507
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(ncc(cn1)CN(Cc1n[nH]c(c1)C1CC1)C)N1CCCCC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C18H26N6/c1-23(13-16-9-17(22-21-16)15-5-6-15)12-14-10-19-18(20-11-14)24-7-3-2-4-8-24/h9-11,15H,2-8,12-13H2,1H3,(H,21,22)
• InChIKey: QOGXYTNZIOMBBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.07336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5463641
• LogD (pH = 7.4): 2.3324716
• Log P: 2.3617878
• 摩尔折射率: 97.9025 cm^3
• 极化性: 36.31958 Å^3
• 极化表面积: 60.94 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: 2.85
• LOG S: -3.01
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6