6-methoxy-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 475863
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1[nH]c(cc1C)CC(Nc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C12H17N5O/c1-8(4-10-5-9(2)16-17-10)15-11-6-12(18-3)14-7-13-11/h5-8H,4H2,1-3H3,(H,16,17)(H,13,14,15)
• InChIKey: GBMWYOXWPHKJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 6-methoxy-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.1870365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0180525
• LogD (pH = 7.4): 1.1090344
• Log P: 1.1103206
• 摩尔折射率: 72.0595 cm^3
• 极化性: 25.821531 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 2.0
• LOG S: -2.71
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 5