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

• ChemBase编号: 401760
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1n(c2ncccn2)ccc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C19H26N6/c1-14(2)24(13-18-15(3)22-23(5)16(18)4)12-17-8-6-11-25(17)19-20-9-7-10-21-19/h6-11,14H,12-13H2,1-5H3
• InChIKey: FDZORFNJERNCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)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): 0.14034563
• LogD (pH = 7.4): 1.9144272
• Log P: 2.8080857
• 摩尔折射率: 123.2655 cm^3
• 极化性: 38.273335 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6