[(2-ethylpyrimidin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 769906
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCc1nccc(n1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C16H23N5/c1-3-16-17-9-8-12(18-16)10-21(2)11-15-13-6-4-5-7-14(13)19-20-15/h8-9H,3-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: VFDLDCPJDRWOBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.42279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3013563
• LogD (pH = 7.4): 2.5811818
• Log P: 2.5862212
• 摩尔折射率: 85.2856 cm^3
• 极化性: 32.07181 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -1.9
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5