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

• ChemBase编号: 649473
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1c(onc1C)c1cnc(N(Cc2nc(sc2)C(C)C)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C16H19N5OS/c1-10(2)16-19-13(9-23-16)8-21(4)14-6-5-12(7-17-14)15-18-11(3)20-22-15/h5-7,9-10H,8H2,1-4H3
• InChIKey: ACBNXSIMHQLVIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.734574
• LogD (pH = 7.4): 3.8136425
• Log P: 3.814753
• 摩尔折射率: 101.9262 cm^3
• 极化性: 34.230083 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.62
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5