N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,5-dimethyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 733029
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(c2nc(ncc2C)N(CCCn2nc(cc2C)C)C)n(ncc1)C
• Canonical SMILES: Cc1cc(n(n1)CCCN(c1ncc(c(n1)c1ccnn1C)C)C)C
• InChI: InChI=1S/C18H25N7/c1-13-12-19-18(21-17(13)16-7-8-20-24(16)5)23(4)9-6-10-25-15(3)11-14(2)22-25/h7-8,11-12H,6,9-10H2,1-5H3
• InChIKey: CFFHBQSAYARGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,5-dimethyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N,5-dimethyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N,5-dimethyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3456707
• LogD (pH = 7.4): 2.3513234
• Log P: 2.3513958
• 摩尔折射率: 123.2822 cm^3
• 极化性: 38.17317 Å^3
• 极化表面积: 64.66 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: 2.47
• LOG S: -3.78
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6