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

• ChemBase编号: 704476
• 分子式: C11H14N6O2
• 平均质量: 262.26786
• 单一同位素质量: 262.11782372
• SMILES: c1(C(=O)N(CCc2ncon2)C)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N(CCc1nocn1)C
• InChI: InChI=1S/C11H14N6O2/c1-7-8(5-13-11(12)15-7)10(18)17(2)4-3-9-14-6-19-16-9/h5-6H,3-4H2,1-2H3,(H2,12,13,15)
• InChIKey: FNHYSZWRCHCNBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.99679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5289349
• LogD (pH = 7.4): -0.5269555
• Log P: -0.52693015
• 摩尔折射率: 70.2708 cm^3
• 极化性: 24.643803 Å^3
• 极化表面积: 111.03 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: 6
• 质子供体: 1
• Log P: -1.4
• LOG S: -1.23
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 4