2-(dimethylamino)-N,4-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 774607
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N(C)C)C(c1nocc1)C
• InChI: InChI=1S/C14H19N5O2/c1-9-11(8-15-14(16-9)18(3)4)13(20)19(5)10(2)12-6-7-21-17-12/h6-8,10H,1-5H3
• InChIKey: ZGJSKIPNAKUNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N,4-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N,4-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[1-(3-isoxazolyl)ethyl]-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0042166
• LogD (pH = 7.4): 1.0051705
• Log P: 1.0051826
• 摩尔折射率: 80.5865 cm^3
• 极化性: 29.117182 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.85
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4