5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 778839
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(C(=O)N2CCN(c3nc(cnc3C)C)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C18H25N7O/c1-12-10-19-14(3)16(21-12)24-6-8-25(9-7-24)17(26)15-11-20-18(23(4)5)22-13(15)2/h10-11H,6-9H2,1-5H3
• InChIKey: PUVBMTPDVCWFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[4-(3,6-dimethyl-2-pyrazinyl)-1-piperazinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.42448735
• LogD (pH = 7.4): 0.4260014
• Log P: 0.42602074
• 摩尔折射率: 102.2915 cm^3
• 极化性: 37.099842 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.58
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3