methyl[1-(pyrazin-2-yl)propan-2-yl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 719755
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(ncc(CN(C(Cc2nccnc2)C)C)cn1)N1CCCC1
• Canonical SMILES: CN(C(Cc1cnccn1)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C17H24N6/c1-14(9-16-12-18-5-6-19-16)22(2)13-15-10-20-17(21-11-15)23-7-3-4-8-23/h5-6,10-12,14H,3-4,7-9,13H2,1-2H3
• InChIKey: YYHMSIJEIICCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(pyrazin-2-yl)propan-2-yl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(pyrazin-2-yl)propan-2-yl]{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-pyrazin-2-yl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4224898
• LogD (pH = 7.4): 0.35164008
• Log P: 1.2079475
• 摩尔折射率: 92.0754 cm^3
• 极化性: 34.769516 Å^3
• 极化表面积: 58.04 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: 0
• Log P: 1.22
• LOG S: -1.51
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6