N-[(5-methylpyrazin-2-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 678744
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(ncc(C(=O)NCc2ncc(nc2)C)cn1)NC(C)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C14H18N6O/c1-9(2)20-14-18-5-11(6-19-14)13(21)17-8-12-7-15-10(3)4-16-12/h4-7,9H,8H2,1-3H3,(H,17,21)(H,18,19,20)
• InChIKey: SPFKZPDNNDYOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.50722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44912905
• LogD (pH = 7.4): -0.44903228
• Log P: -0.44903073
• 摩尔折射率: 80.3727 cm^3
• 极化性: 29.473629 Å^3
• 极化表面积: 92.69 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: -0.21
• LOG S: -2.42
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5