N-(5-methyl-1-propyl-1H-pyrazol-3-yl)-5-({[1-(pyridin-3-yl)propyl]amino}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 721673
• 分子式: C19H26N6S
• 平均质量: 370.51494
• 单一同位素质量: 370.19396586
• SMILES: c1(nn(c(c1)C)CCC)Nc1ncc(s1)CNC(c1cnccc1)CC
• Canonical SMILES: CCCn1nc(cc1C)Nc1ncc(s1)CNC(c1cccnc1)CC
• InChI: InChI=1S/C19H26N6S/c1-4-9-25-14(3)10-18(24-25)23-19-22-13-16(26-19)12-21-17(5-2)15-7-6-8-20-11-15/h6-8,10-11,13,17,21H,4-5,9,12H2,1-3H3,(H,22,23,24)
• InChIKey: MQGZFYRCSLTZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1-propyl-1H-pyrazol-3-yl)-5-({[1-(pyridin-3-yl)propyl]amino}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N-(5-methyl-1-propylpyrazol-3-yl)-5-({[1-(pyridin-3-yl)propyl]amino}methyl)-1,3-thiazol-2-amine
• 别名: N-(5-methyl-1-propyl-1H-pyrazol-3-yl)-5-{[(1-pyridin-3-ylpropyl)amino]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.163783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5678145
• LogD (pH = 7.4): 3.2959049
• Log P: 3.72221
• 摩尔折射率: 117.2957 cm^3
• 极化性: 40.420364 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -1.86
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 9