5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine

• ChemBase编号: 753227
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c2nc(NC3c4c(CCC3)cccc4)ncc2OC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NC1CCCc2c1cccc2
• InChI: InChI=1S/C19H21N5O/c1-24-16(10-11-21-24)18-17(25-2)12-20-19(23-18)22-15-9-5-7-13-6-3-4-8-14(13)15/h3-4,6,8,10-12,15H,5,7,9H2,1-2H3,(H,20,22,23)
• InChIKey: GUFCBBZPBHARQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-4-(2-methylpyrazol-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine
• 别名: 5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.713883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.135279
• LogD (pH = 7.4): 3.137799
• Log P: 3.1378312
• 摩尔折射率: 109.6648 cm^3
• 极化性: 37.8783 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: 3.54
• LOG S: -4.67
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4