N-[(5-methylpyrazin-2-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 552392
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(ncc(C(=O)NCc2ncc(nc2)C)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C15H18N6O/c1-11-6-17-13(9-16-11)10-18-14(22)12-7-19-15(20-8-12)21-4-2-3-5-21/h6-9H,2-5,10H2,1H3,(H,18,22)
• InChIKey: WFXOCOAXEFHWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.507638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1814225
• LogD (pH = 7.4): -0.18135172
• Log P: -0.18135051
• 摩尔折射率: 82.9811 cm^3
• 极化性: 30.5891 Å^3
• 极化表面积: 83.9 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: 0.74
• LOG S: -2.01
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 4