N2,N2-dimethyl-N5-{[4-(propan-2-yloxy)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 780136
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc2c(cn1)C(NCc1ccc(OC(C)C)cc1)CCC2)N(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)CNC1CCCc2c1cnc(n2)N(C)C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)25-16-10-8-15(9-11-16)12-21-18-6-5-7-19-17(18)13-22-20(23-19)24(3)4/h8-11,13-14,18,21H,5-7,12H2,1-4H3
• InChIKey: PSFKEBAMRHPICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N5-{[4-(propan-2-yloxy)phenyl]methyl}-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-[(4-isopropoxyphenyl)methyl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-(4-isopropoxybenzyl)-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydro-2,5-quinazolinediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7139683
• LogD (pH = 7.4): 2.3439279
• Log P: 3.597808
• 摩尔折射率: 102.3461 cm^3
• 极化性: 39.08201 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.62
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4