2-(2-aminoethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylquinazolin-4-amine

• ChemBase编号: 609991
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1nc(on1)CC)C
• Canonical SMILES: NCCc1nc(N(Cc2noc(n2)CC)C)c2c(n1)cccc2
• InChI: InChI=1S/C16H20N6O/c1-3-15-19-14(21-23-15)10-22(2)16-11-6-4-5-7-12(11)18-13(20-16)8-9-17/h4-7H,3,8-10,17H2,1-2H3
• InChIKey: ABMHCMMJMDVGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylquinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylquinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylquinazolin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21443388
• LogD (pH = 7.4): 0.9323029
• Log P: 2.9313521
• 摩尔折射率: 90.0331 cm^3
• 极化性: 34.299637 Å^3
• 极化表面积: 93.96 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: 1
• Log P: 1.19
• LOG S: -1.48
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6