(propan-2-yl)({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 701645
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1oc(Sc2ncccn2)cc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1ccc(o1)Sc1ncccn1)C
• InChI: InChI=1S/C19H25N5OS/c1-13(2)24(12-17-14(3)22-23(5)15(17)4)11-16-7-8-18(25-16)26-19-20-9-6-10-21-19/h6-10,13H,11-12H2,1-5H3
• InChIKey: AVOQPAORGQDXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[5-(pyrimidin-2-ylthio)-2-furyl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98867047
• LogD (pH = 7.4): 2.7195036
• Log P: 3.264853
• 摩尔折射率: 117.9639 cm^3
• 极化性: 40.48883 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.32
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7