N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(quinazolin-4-yl)amino]pentanamide

• ChemBase编号: 831068
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c2c(ncn1)cccc2)NC(C(=O)NCc1nnc(o1)C)CCC
• Canonical SMILES: CCCC(C(=O)NCc1nnc(o1)C)Nc1ncnc2c1cccc2
• InChI: InChI=1S/C17H20N6O2/c1-3-6-14(17(24)18-9-15-23-22-11(2)25-15)21-16-12-7-4-5-8-13(12)19-10-20-16/h4-5,7-8,10,14H,3,6,9H2,1-2H3,(H,18,24)(H,19,20,21)
• InChIKey: HXOZPIAKGKKBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(quinazolin-4-yl)amino]pentanamide
• IUPAC传统名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(quinazolin-4-ylamino)pentanamide
• 别名: N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-(quinazolin-4-ylamino)pentanamide

理论计算性质

JChem

• Acid pKa: 12.199582
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.75268084
• LogD (pH = 7.4): 0.82401586
• Log P: 0.8250143
• 摩尔折射率: 95.0361 cm^3
• 极化性: 35.914806 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.19
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7