2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 532585
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: n1c(C(=O)NCc2ncc(nc2)C)cc(nc1C)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C13H15N5O/c1-8-4-12(18-10(3)17-8)13(19)16-7-11-6-14-9(2)5-15-11/h4-6H,7H2,1-3H3,(H,16,19)
• InChIKey: VGZUMDZOPMRRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[(5-methyl-2-pyrazinyl)methyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.917136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22615983
• LogD (pH = 7.4): -0.22603348
• Log P: -0.22603175
• 摩尔折射率: 69.9094 cm^3
• 极化性: 26.3399 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.76
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 3