5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)pyridin-2-amine

• ChemBase编号: 653414
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(noc1c1cnc(N(Cc2n(ccn2)C)C(C)C)cc1)C1CC1
• Canonical SMILES: CC(N(c1ccc(cn1)c1onc(n1)C1CC1)Cc1nccn1C)C
• InChI: InChI=1S/C18H22N6O/c1-12(2)24(11-16-19-8-9-23(16)3)15-7-6-14(10-20-15)18-21-17(22-25-18)13-4-5-13/h6-10,12-13H,4-5,11H2,1-3H3
• InChIKey: XAPUYHVAJWREJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7603664
• LogD (pH = 7.4): 3.38037
• Log P: 3.3993545
• 摩尔折射率: 107.343 cm^3
• 极化性: 36.212013 Å^3
• 极化表面积: 72.87 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: 2.12
• LOG S: -4.14
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5