methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 686048
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1(ncc(c1)CN(Cc1cnc(nc1)N1CCCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H24N6/c1-24(14-17-11-21-20(22-12-17)25-9-5-6-10-25)15-18-13-23-26(16-18)19-7-3-2-4-8-19/h2-4,7-8,11-13,16H,5-6,9-10,14-15H2,1H3
• InChIKey: IJOKNDWEUOPSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(1-phenylpyrazol-4-yl)methyl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)-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): 1.4856098
• LogD (pH = 7.4): 2.8487995
• Log P: 2.9940512
• 摩尔折射率: 106.1549 cm^3
• 极化性: 40.046062 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