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

• ChemBase编号: 338236
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(onc1C(C)C)c1cnc(N(Cc2onc(c2)C)C)cc1
• Canonical SMILES: Cc1noc(c1)CN(c1ccc(cn1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H19N5O2/c1-10(2)15-18-16(23-20-15)12-5-6-14(17-8-12)21(4)9-13-7-11(3)19-22-13/h5-8,10H,9H2,1-4H3
• InChIKey: CUTXZLFHRSMWFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3243835
• LogD (pH = 7.4): 3.4019375
• Log P: 3.4030263
• 摩尔折射率: 98.7103 cm^3
• 极化性: 32.444397 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -4.3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4