2-(dimethylamino)-4-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 745843
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nc(c(C(=O)NC(Cc2[nH]nc(c2)C)C)cn1)C)N(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H22N6O/c1-9(6-12-7-10(2)19-20-12)17-14(22)13-8-16-15(21(4)5)18-11(13)3/h7-9H,6H2,1-5H3,(H,17,22)(H,19,20)
• InChIKey: KRKMBELKYGVZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-4-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-4-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-4-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.128985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5964978
• LogD (pH = 7.4): 0.59878576
• Log P: 0.598815
• 摩尔折射率: 87.7167 cm^3
• 极化性: 31.67176 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.8
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5