N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-methoxy-N-methylpyrimidin-4-amine

• ChemBase编号: 735593
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1n(c(cc1C)C)CCCN(c1cc(ncn1)OC)C
• Canonical SMILES: COc1ncnc(c1)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C14H21N5O/c1-11-8-12(2)19(17-11)7-5-6-18(3)13-9-14(20-4)16-10-15-13/h8-10H,5-7H2,1-4H3
• InChIKey: FIFUUAOAMKKJHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7315253
• LogD (pH = 7.4): 1.8084265
• Log P: 1.8094953
• 摩尔折射率: 91.8401 cm^3
• 极化性: 29.416077 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.59
• LOG S: -3.42
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6