N2-benzyl-N2,7,7-trimethyl-N5-(piperidin-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 474967
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: c1(nc2c(C(NC3CCNCC3)CC(C2)(C)C)cn1)N(Cc1ccccc1)C
• Canonical SMILES: CN(c1ncc2c(n1)CC(CC2NC1CCNCC1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H33N5/c1-23(2)13-20(26-18-9-11-24-12-10-18)19-15-25-22(27-21(19)14-23)28(3)16-17-7-5-4-6-8-17/h4-8,15,18,20,24,26H,9-14,16H2,1-3H3
• InChIKey: QBPISKLZIJFBTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-benzyl-N2,7,7-trimethyl-N5-(piperidin-4-yl)-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N2-benzyl-N2,7,7-trimethyl-N5-(piperidin-4-yl)-6,8-dihydro-5H-quinazoline-2,5-diamine
• 别名: N~2~-benzyl-N~2~,7,7-trimethyl-N~5~-piperidin-4-yl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2018003
• LogD (pH = 7.4): -0.03963934
• Log P: 3.2129207
• 摩尔折射率: 115.8956 cm^3
• 极化性: 44.749866 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.26
• LOG S: -4.6
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5