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

• ChemBase编号: 666519
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCCn1nc(cc1C)C
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H25N7/c1-5-9-25-15(4)16(12-21-25)17-6-7-19-18(22-17)20-8-10-24-14(3)11-13(2)23-24/h6-7,11-12H,5,8-10H2,1-4H3,(H,19,20,22)
• InChIKey: OLAKCPJEXJYTOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.89886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2958941
• LogD (pH = 7.4): 2.3015668
• Log P: 2.3016396
• 摩尔折射率: 123.6856 cm^3
• 极化性: 38.17862 Å^3
• 极化表面积: 73.45 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: 2.67
• LOG S: -3.95
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 11