N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 825367
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(onc1CCN(C(=O)c1c(nc(nc1)N(C)C)C)C)C1CC1
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N(CCc1noc(n1)C1CC1)C)C
• InChI: InChI=1S/C16H22N6O2/c1-10-12(9-17-16(18-10)21(2)3)15(23)22(4)8-7-13-19-14(24-20-13)11-5-6-11/h9,11H,5-8H2,1-4H3
• InChIKey: UNBNDLSXJNLUPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4082824
• LogD (pH = 7.4): 1.4092382
• Log P: 1.4092504
• 摩尔折射率: 91.8389 cm^3
• 极化性: 32.98491 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.03
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6