N2,N2-dimethyl-N5-[(5-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 357680
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(nc2c(cn1)C(NCc1sc(cc1)C)CCC2)N(C)C
• Canonical SMILES: Cc1ccc(s1)CNC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C16H22N4S/c1-11-7-8-12(21-11)9-17-14-5-4-6-15-13(14)10-18-16(19-15)20(2)3/h7-8,10,14,17H,4-6,9H2,1-3H3
• InChIKey: BJPYOBPXKUMATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-[(5-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2,N2-dimethyl-N5-[(5-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~2~,N~2~-dimethyl-N~5~-[(5-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7644093
• LogD (pH = 7.4): 2.4498184
• Log P: 3.5408382
• 摩尔折射率: 88.6617 cm^3
• 极化性: 33.287254 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.12
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3