(2R)-2-amino-1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-phenylethan-1-one

• ChemBase编号: 316596
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(N2CCN(C(=O)[C@@H](c3ccccc3)N)CC2)nc(cnc1C)C
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C18H23N5O/c1-13-12-20-14(2)17(21-13)22-8-10-23(11-9-22)18(24)16(19)15-6-4-3-5-7-15/h3-7,12,16H,8-11,19H2,1-2H3/t16-/m1/s1
• InChIKey: GTXFIQYQSGFKAZ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-phenylethan-1-one
• IUPAC传统名: (2R)-2-amino-1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-phenylethanone
• 别名: (1R)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-2-oxo-1-phenylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.581797
• LogD (pH = 7.4): 0.092388496
• Log P: 0.58945614
• 摩尔折射率: 93.7082 cm^3
• 极化性: 35.85029 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.85
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3