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

• ChemBase编号: 729798
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1cnc(nc1)SCCC)C
• Canonical SMILES: CCCSc1ncc(cn1)CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C17H25N5S/c1-3-8-23-17-18-9-13(10-19-17)11-22(2)12-16-14-6-4-5-7-15(14)20-21-16/h9-10H,3-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: ZKYMPSCIYIMXFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6274726
• LogD (pH = 7.4): 3.374
• Log P: 3.4001646
• 摩尔折射率: 98.5832 cm^3
• 极化性: 37.06681 Å^3
• 极化表面积: 57.7 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: 2.76
• LOG S: -2.97
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7