2-(2-aminoethyl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinazolin-4-amine

• ChemBase编号: 693996
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: n1(c(nnc1C)SCCNc1nc(nc2c1cccc2)CCN)CC
• Canonical SMILES: NCCc1nc(NCCSc2nnc(n2CC)C)c2c(n1)cccc2
• InChI: InChI=1S/C17H23N7S/c1-3-24-12(2)22-23-17(24)25-11-10-19-16-13-6-4-5-7-14(13)20-15(21-16)8-9-18/h4-7H,3,8-11,18H2,1-2H3,(H,19,20,21)
• InChIKey: UQFSBPIFHRCVQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinazolin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}quinazolin-4-amine
• 别名: 2-(2-aminoethyl)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}quinazolin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3085912
• LogD (pH = 7.4): -0.1579601
• Log P: 1.8422109
• 摩尔折射率: 105.7727 cm^3
• 极化性: 39.965057 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.89
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 8