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

• ChemBase编号: 728739
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(c(n(nc1)C)C)C(Nc1nc(c2c(nn(c2)CCC)C)ccn1)C
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NC(c1cnn(c1C)C)C)C
• InChI: InChI=1S/C18H25N7/c1-6-9-25-11-16(13(3)23-25)17-7-8-19-18(22-17)21-12(2)15-10-20-24(5)14(15)4/h7-8,10-12H,6,9H2,1-5H3,(H,19,21,22)
• InChIKey: SIPYVXZKJXMFNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.029854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4390585
• LogD (pH = 7.4): 2.4413757
• Log P: 2.4414053
• 摩尔折射率: 123.4783 cm^3
• 极化性: 38.255173 Å^3
• 极化表面积: 73.45 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: 2.03
• LOG S: -3.41
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 11