2-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-N,N,5-trimethylpyrimidin-4-amine

• ChemBase编号: 569328
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: n1c(N2CCN(CCn3c(ccc3C)C)CC2)ncc(c1N(C)C)C
• Canonical SMILES: CN(c1nc(ncc1C)N1CCN(CC1)CCn1c(C)ccc1C)C
• InChI: InChI=1S/C19H30N6/c1-15-14-20-19(21-18(15)22(4)5)24-11-8-23(9-12-24)10-13-25-16(2)6-7-17(25)3/h6-7,14H,8-13H2,1-5H3
• InChIKey: UWZWEPYYAIMJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-N,N,5-trimethylpyrimidin-4-amine
• IUPAC传统名: 2-{4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl}-N,N,5-trimethylpyrimidin-4-amine
• 别名: 2-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazin-1-yl}-N,N,5-trimethylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.33

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6588037
• LogD (pH = 7.4): 2.732988
• Log P: 3.4040115
• 摩尔折射率: 106.9742 cm^3
• 极化性: 38.856518 Å^3
• 极化表面积: 40.43 Å^2