N-[(1-methylpyrrolidin-3-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 701744
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(c(C(=O)NCC2CN(CC2)C)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C17H25N5O2/c1-21-10-5-13(12-21)11-20-16(23)14-15(19-7-6-18-14)17(24)22-8-3-2-4-9-22/h6-7,13H,2-5,8-12H2,1H3,(H,20,23)
• InChIKey: BLVIQGHLQQPDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.485905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.531128
• LogD (pH = 7.4): -1.8941423
• Log P: -0.38332853
• 摩尔折射率: 91.5584 cm^3
• 极化性: 34.578373 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.45
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4