N5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 546158
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c1(nc2c(cn1)C(NCc1cnc(nc1)SCC)CCC2)N(C)C
• Canonical SMILES: CCSc1ncc(cn1)CNC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C17H24N6S/c1-4-24-17-20-9-12(10-21-17)8-18-14-6-5-7-15-13(14)11-19-16(22-15)23(2)3/h9-11,14,18H,4-8H2,1-3H3
• InChIKey: KHGLXLXWRHVJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-{[2-(ethylthio)-5-pyrimidinyl]methyl}-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16698585
• LogD (pH = 7.4): 1.9009346
• Log P: 2.618619
• 摩尔折射率: 100.8825 cm^3
• 极化性: 37.84508 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -4.32
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 4