2-(4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 695457
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c(C(=O)N)cccn1)N1CCN(Cc2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H24N6O2/c1-25-12-11-22-6-5-19-15(22)13-21-7-9-23(10-8-21)17-14(16(18)24)3-2-4-20-17/h2-6H,7-13H2,1H3,(H2,18,24)
• InChIKey: WGYFWXADNHADHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-(4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7257616
• LogD (pH = 7.4): -0.014141482
• Log P: 0.011704755
• 摩尔折射率: 96.6063 cm^3
• 极化性: 35.979275 Å^3
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.92
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 7