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

• ChemBase编号: 441334
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1nonc1C)C
• Canonical SMILES: NCCc1nc(N(Cc2nonc2C)C)c2c(n1)cccc2
• InChI: InChI=1S/C15H18N6O/c1-10-13(20-22-19-10)9-21(2)15-11-5-3-4-6-12(11)17-14(18-15)7-8-16/h3-6H,7-9,16H2,1-2H3
• InChIKey: WSNPDCVSNNALCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2613045
• LogD (pH = 7.4): -0.114230916
• Log P: 1.8848974
• 摩尔折射率: 85.2786 cm^3
• 极化性: 32.462387 Å^3
• 极化表面积: 93.96 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: 1
• Log P: 1.28
• LOG S: -1.46
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5