4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-(oxan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 826155
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(ncc1)NCC1OCCCC1
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCC1CCCCO1
• InChI: InChI=1S/C20H23N5O/c1-15-5-4-6-17(11-15)25-14-16(12-23-25)19-8-9-21-20(24-19)22-13-18-7-2-3-10-26-18/h4-6,8-9,11-12,14,18H,2-3,7,10,13H2,1H3,(H,21,22,24)
• InChIKey: YPNTXTACTXRELK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-(oxan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-methylphenyl)pyrazol-4-yl]-N-(oxan-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• 摩尔折射率: 103.8849 cm^3
• 极化性: 40.514236 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.529497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6945803
• LogD (pH = 7.4): 3.6967452
• Log P: 3.6967728

Provided by Chembridge

• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.37