6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 824795
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2c(cc3c(c2)CCC3)OC)CC1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C20H25N5O2/c1-27-18-10-15-4-2-3-14(15)9-16(18)13-24-5-7-25(8-6-24)19-12-22-11-17(23-19)20(21)26/h9-12H,2-8,13H2,1H3,(H2,21,26)
• InChIKey: LSRFKEAEWQRAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• 别名: 6-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]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): 0.36717388
• LogD (pH = 7.4): 1.7463335
• Log P: 1.8985
• 摩尔折射率: 105.1998 cm^3
• 极化性: 39.278328 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.32
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5