N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine

• ChemBase编号: 625294
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c(nn(c1)C)c1ccccc1)CNC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cn1nc(c(c1)CNC1CCCN(C1)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25-14-17(19(24-25)16-7-3-2-4-8-16)13-23-18-9-5-12-26(15-18)20-21-10-6-11-22-20/h2-4,6-8,10-11,14,18,23H,5,9,12-13,15H2,1H3
• InChIKey: NTAVLVNEAIXEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-(2-pyrimidinyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.432629E-4
• LogD (pH = 7.4): 1.291272
• Log P: 3.1231353
• 摩尔折射率: 115.3127 cm^3
• 极化性: 40.661884 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.06
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5