N5-(1,4-dithiepan-6-yl)-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 795577
• 分子式: C15H24N4S2
• 平均质量: 324.50786
• 单一同位素质量: 324.14423879
• SMILES: c1(nc2c(C(NC3CSCCSC3)CCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc2c(n1)CCCC2NC1CSCCSC1)C
• InChI: InChI=1S/C15H24N4S2/c1-19(2)15-16-8-12-13(4-3-5-14(12)18-15)17-11-9-20-6-7-21-10-11/h8,11,13,17H,3-7,9-10H2,1-2H3
• InChIKey: QNCZLIOWHOPRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(1,4-dithiepan-6-yl)-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-(1,4-dithiepan-6-yl)-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-1,4-dithiepan-6-yl-N~2~,N~2~-dimethyl-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): -0.7623358
• LogD (pH = 7.4): 0.79204243
• Log P: 2.2112327
• 摩尔折射率: 94.4623 cm^3
• 极化性: 36.045055 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.22
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2