N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase编号: 516847
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1(nc(cc1C)C)CC(Nc1ncnc(c1)COC)C
• Canonical SMILES: COCc1ncnc(c1)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C14H21N5O/c1-10-5-12(3)19(18-10)7-11(2)17-14-6-13(8-20-4)15-9-16-14/h5-6,9,11H,7-8H2,1-4H3,(H,15,16,17)
• InChIKey: DVGKODNVFNUICS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6-(methoxymethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.475378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0332104
• LogD (pH = 7.4): 1.0510758
• Log P: 1.0513072
• 摩尔折射率: 91.4269 cm^3
• 极化性: 29.424982 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.17
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6