N2,N2-dimethyl-N5-(propan-2-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 840520
• 分子式: C13H22N4
• 平均质量: 234.34058
• 单一同位素质量: 234.18444672
• SMILES: c1(nc2c(C(NC(C)C)CCC2)cn1)N(C)C
• Canonical SMILES: CC(NC1CCCc2c1cnc(n2)N(C)C)C
• InChI: InChI=1S/C13H22N4/c1-9(2)15-11-6-5-7-12-10(11)8-14-13(16-12)17(3)4/h8-9,11,15H,5-7H2,1-4H3
• InChIKey: RUMPRDHRGJFBIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-(propan-2-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-isopropyl-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-isopropyl-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): -1.1238436
• LogD (pH = 7.4): 0.056693435
• Log P: 2.031006
• 摩尔折射率: 71.2703 cm^3
• 极化性: 26.96788 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: 1.77
• LOG S: -2.63
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1