2-amino-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 483811
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1c(noc1CCNC(=O)c1nc(nc(c1)C(C)C)N)C1CC1
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)NCCc1onc(n1)C1CC1
• InChI: InChI=1S/C15H20N6O2/c1-8(2)10-7-11(19-15(16)18-10)14(22)17-6-5-12-20-13(21-23-12)9-3-4-9/h7-9H,3-6H2,1-2H3,(H,17,22)(H2,16,18,19)
• InChIKey: DPHCXEVZVZVABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-isopropylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-isopropylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.130833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.762779
• LogD (pH = 7.4): 1.7632844
• Log P: 1.763291
• 摩尔折射率: 86.0434 cm^3
• 极化性: 31.16018 Å^3
• 极化表面积: 119.82 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: 2
• Log P: 0.73
• LOG S: -2.13
• 极化表面积: 119.82 Å^2
• 可自由旋转的化学键: 6