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

• ChemBase编号: 566241
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1n(c(cc1c1ccccc1)CNc1ncnc(c1)OC)C
• Canonical SMILES: COc1ncnc(c1)NCc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C16H17N5O/c1-21-13(8-14(20-21)12-6-4-3-5-7-12)10-17-15-9-16(22-2)19-11-18-15/h3-9,11H,10H2,1-2H3,(H,17,18,19)
• InChIKey: LIBFACMWMZLHFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.151262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5743117
• LogD (pH = 7.4): 2.6579869
• Log P: 2.6591673
• 摩尔折射率: 98.164 cm^3
• 极化性: 33.146824 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: 3.12
• LOG S: -4.01
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5