N5-[1-(2-fluorophenyl)piperidin-4-yl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase编号: 832930
• 分子式: C21H28FN5
• 平均质量: 369.4789232
• 单一同位素质量: 369.23287414
• SMILES: c1(nc2c(C(NC3CCN(c4c(F)cccc4)CC3)CCC2)cn1)N(C)C
• Canonical SMILES: Fc1ccccc1N1CCC(CC1)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C21H28FN5/c1-26(2)21-23-14-16-18(7-5-8-19(16)25-21)24-15-10-12-27(13-11-15)20-9-4-3-6-17(20)22/h3-4,6,9,14-15,18,24H,5,7-8,10-13H2,1-2H3
• InChIKey: PDSCVOKRBWZXQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-[1-(2-fluorophenyl)piperidin-4-yl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC传统名: N5-[1-(2-fluorophenyl)piperidin-4-yl]-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• 别名: N~5~-[1-(2-fluorophenyl)-4-piperidinyl]-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): 0.17259695
• LogD (pH = 7.4): 1.3892572
• Log P: 3.3182514
• 摩尔折射率: 108.2689 cm^3
• 极化性: 40.309128 Å^3
• 极化表面积: 44.29 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: 3.43
• LOG S: -5.09
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3