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

• ChemBase编号: 508028
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1oc(Sc2ncccn2)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C18H21N5OS/c1-23(12-16-14-5-2-3-6-15(14)21-22-16)11-13-7-8-17(24-13)25-18-19-9-4-10-20-18/h4,7-10H,2-3,5-6,11-12H2,1H3,(H,21,22)
• InChIKey: ZEQILACFHOUEPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.422789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3754723
• LogD (pH = 7.4): 3.2923927
• Log P: 3.3346822
• 摩尔折射率: 100.8308 cm^3
• 极化性: 38.004932 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.05
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6