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

• ChemBase编号: 491531
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1([nH]nc(c1)CN(Cc1cnc(nc1)NCc1ccccc1)C)C1CC1
• Canonical SMILES: CN(Cc1cc([nH]n1)C1CC1)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-26(14-18-9-19(25-24-18)17-7-8-17)13-16-11-22-20(23-12-16)21-10-15-5-3-2-4-6-15/h2-6,9,11-12,17H,7-8,10,13-14H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: QEXRGKAWMIQDBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.96579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7817795
• LogD (pH = 7.4): 2.5710478
• Log P: 2.600629
• 摩尔折射率: 106.1383 cm^3
• 极化性: 39.278923 Å^3

Provided by Chembridge

• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -3.1