2-(dimethylamino)-4-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 699561
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nc(c(C(=O)NC(Cc2nccnc2)C)cn1)C)N(C)C
• Canonical SMILES: CC(NC(=O)c1cnc(nc1C)N(C)C)Cc1cnccn1
• InChI: InChI=1S/C15H20N6O/c1-10(7-12-8-16-5-6-17-12)19-14(22)13-9-18-15(21(3)4)20-11(13)2/h5-6,8-10H,7H2,1-4H3,(H,19,22)
• InChIKey: ADLIHOIQDQWDFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[1-(pyrazin-2-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[1-methyl-2-(2-pyrazinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.209402
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06544337
• LogD (pH = 7.4): 0.066427164
• Log P: 0.06643978
• 摩尔折射率: 84.5583 cm^3
• 极化性: 31.30817 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 0.58
• LOG S: -1.89
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5