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

• ChemBase编号: 336216
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)c1nc(ncc1)NCC1COCCC1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)c1ccnc(n1)NCC1CCCOC1
• InChI: InChI=1S/C19H20ClN5O/c20-16-4-1-5-17(9-16)25-12-15(11-23-25)18-6-7-21-19(24-18)22-10-14-3-2-8-26-13-14/h1,4-7,9,11-12,14H,2-3,8,10,13H2,(H,21,22,24)
• InChIKey: NURMDPVQMCZNEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.489932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3852756
• LogD (pH = 7.4): 3.387553
• Log P: 3.387582
• 摩尔折射率: 103.9875 cm^3
• 极化性: 40.588696 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.22
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5