N-({1-[(5-ethylpyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)-5-methylpyrazine-2-carboxamide

• ChemBase编号: 733318
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(C(=O)NCC2CN(Cc3ncc(cc3)CC)CC2)ncc(nc1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)CNC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H25N5O/c1-3-15-4-5-17(21-9-15)13-24-7-6-16(12-24)10-23-19(25)18-11-20-14(2)8-22-18/h4-5,8-9,11,16H,3,6-7,10,12-13H2,1-2H3,(H,23,25)
• InChIKey: VSQNNWYZIIUENF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.23
• LOG S: -1.43
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 97.0838 cm^3
• 极化性: 37.287052 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.870535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2890311
• LogD (pH = 7.4): 0.37051442
• Log P: 0.7600954