5-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 780027
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(c[nH]c1C)CN1CC(CNC(=O)c2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)NCC1CCN(C1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H22N6O/c1-11-5-19-15(8-17-11)16(23)20-6-13-3-4-22(9-13)10-14-7-18-12(2)21-14/h5,7-8,13H,3-4,6,9-10H2,1-2H3,(H,18,21)(H,20,23)
• InChIKey: XSSNPYDYRREELL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-({1-[(2-methyl-1H-imidazol-4-yl)methyl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.304842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0081122
• LogD (pH = 7.4): -1.4465983
• Log P: -0.97562754
• 摩尔折射率: 86.994 cm^3
• 极化性: 33.175373 Å^3
• 极化表面积: 86.8 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: 2
• Log P: -0.86
• LOG S: -2.07
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5