6-{4-[(5-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 682937
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2c3c(c(ccc3)C)ccc2)CC1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C21H23N5O/c1-15-4-2-7-18-16(5-3-6-17(15)18)14-25-8-10-26(11-9-25)20-13-23-12-19(24-20)21(22)27/h2-7,12-13H,8-11,14H2,1H3,(H2,22,27)
• InChIKey: BXZNXOOYJUEJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(5-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[(5-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• 别名: 6-{4-[(5-methyl-1-naphthyl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09714048
• LogD (pH = 7.4): 1.8597577
• Log P: 2.5513837
• 摩尔折射率: 107.3468 cm^3
• 极化性: 41.393238 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.83
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4