5-cyclopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 457682
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: o1c(nnc1NCc1nc2c(c(n1)C)CCCC2)C1CC1
• Canonical SMILES: Cc1nc(CNc2nnc(o2)C2CC2)nc2c1CCCC2
• InChI: InChI=1S/C15H19N5O/c1-9-11-4-2-3-5-12(11)18-13(17-9)8-16-15-20-19-14(21-15)10-6-7-10/h10H,2-8H2,1H3,(H,16,20)
• InChIKey: FKLRJOOJUHUSGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclopropyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 8.82281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8248733
• LogD (pH = 7.4): 1.8095413
• Log P: 1.8250756
• 摩尔折射率: 80.9281 cm^3
• 极化性: 29.21866 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.32
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4