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

• ChemBase编号: 332952
• 分子式: C14H20ClN5O
• 平均质量: 309.7945
• 单一同位素质量: 309.13563797
• SMILES: n1n(c(c(c1C)Cl)C)CCCNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C14H20ClN5O/c1-10-14(15)11(2)20(19-10)6-4-5-16-13-7-12(8-21-3)17-9-18-13/h7,9H,4-6,8H2,1-3H3,(H,16,17,18)
• InChIKey: BSDYGIBKNBQQTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2816714
• LogD (pH = 7.4): 1.2985177
• Log P: 1.2987366
• 摩尔折射率: 96.6783 cm^3
• 极化性: 31.358715 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.04
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7