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

• ChemBase编号: 674542
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCCN(C)C
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCCN(C)C)C
• InChI: InChI=1S/C16H26N6/c1-5-10-22-12-14(13(2)20-22)15-7-9-18-16(19-15)17-8-6-11-21(3)4/h7,9,12H,5-6,8,10-11H2,1-4H3,(H,17,18,19)
• InChIKey: HYNHCBMVSQKXOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.671977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6058269
• LogD (pH = 7.4): -0.23729597
• Log P: 1.7515402
• 摩尔折射率: 103.2783 cm^3
• 极化性: 35.397736 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.51
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 12