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

• ChemBase编号: 575178
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(ncc(cn1)CN(Cc1cc(n2nccc2)ccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cccc(c1)n1cccn1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H24N6/c1-24(15-17-6-4-7-19(12-17)26-11-5-8-23-26)16-18-13-21-20(22-14-18)25-9-2-3-10-25/h4-8,11-14H,2-3,9-10,15-16H2,1H3
• InChIKey: QZPRBIPPEXXWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(1H-pyrazol-1-yl)phenyl]methyl}){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl({[3-(pyrazol-1-yl)phenyl]methyl}){[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]-N-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5278659
• LogD (pH = 7.4): 2.2919607
• Log P: 2.9940512
• 摩尔折射率: 106.1549 cm^3
• 极化性: 40.045773 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 3.04
• LOG S: -3.33
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6