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

• ChemBase编号: 660846
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(ncc(c1)c1nc(ncc1)NC1CCOCC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)c1ccnc(n1)NC1CCOCC1
• InChI: InChI=1S/C19H21N5O/c1-14-4-2-3-5-18(14)24-13-15(12-21-24)17-6-9-20-19(23-17)22-16-7-10-25-11-8-16/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,20,22,23)
• InChIKey: VMGVNLPECBLRMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.792659
• LogD (pH = 7.4): 2.7947743
• Log P: 2.7948012
• 摩尔折射率: 99.5047 cm^3
• 极化性: 38.668537 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.2
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4