2-(dimethylamino)-N,4-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 551501
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(C(=O)N(CCn2nccc2)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)CCn1cccn1
• InChI: InChI=1S/C14H20N6O/c1-11-12(10-15-14(17-11)18(2)3)13(21)19(4)8-9-20-7-5-6-16-20/h5-7,10H,8-9H2,1-4H3
• InChIKey: HRLXRALTGRTDIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Log P: 0.49550885
• 摩尔折射率: 93.5526 cm^3
• 极化性: 29.915752 Å^3
• 极化表面积: 67.15 Å^2
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.494404
• LogD (pH = 7.4): 0.49549493

Provided by Chembridge

• 可自由旋转的化学键: 5
• Log P: 0.55
• LOG S: -1.77
• 极化表面积: 67.15 Å^2
• 质子受体: 4
• 质子供体: 0