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

• ChemBase编号: 830690
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2cc(ccc2OC)C(C)C)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1cncc(n1)C(=O)N)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)15-4-5-18(27-3)16(10-15)13-24-6-8-25(9-7-24)19-12-22-11-17(23-19)20(21)26/h4-5,10-12,14H,6-9,13H2,1-3H3,(H2,21,26)
• InChIKey: IBLRXJPRBVMHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[(5-isopropyl-2-methoxyphenyl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• 别名: 6-[4-(5-isopropyl-2-methoxybenzyl)piperazin-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194846
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64450747
• LogD (pH = 7.4): 1.9955689
• Log P: 2.1358235
• 摩尔折射率: 106.5094 cm^3
• 极化性: 40.079464 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 3.07
• LOG S: -4.52
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6