N-[(4-fluoro-2-methoxyphenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine

• ChemBase编号: 431135
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(nc2c(C(NCc3c(cc(cc3)F)OC)CC(C2)(C)C)cn1)N1CCOCC1
• Canonical SMILES: COc1cc(F)ccc1CNC1CC(C)(C)Cc2c1cnc(n2)N1CCOCC1
• InChI: InChI=1S/C22H29FN4O2/c1-22(2)11-18(24-13-15-4-5-16(23)10-20(15)28-3)17-14-25-21(26-19(17)12-22)27-6-8-29-9-7-27/h4-5,10,14,18,24H,6-9,11-13H2,1-3H3
• InChIKey: NWLWKDCMJHQADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluoro-2-methoxyphenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-5-amine
• IUPAC传统名: N-[(4-fluoro-2-methoxyphenyl)methyl]-7,7-dimethyl-2-(morpholin-4-yl)-6,8-dihydro-5H-quinazolin-5-amine
• 别名: N-(4-fluoro-2-methoxybenzyl)-7,7-dimethyl-2-(4-morpholinyl)-5,6,7,8-tetrahydro-5-quinazolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80785507
• LogD (pH = 7.4): 2.541612
• Log P: 3.3356926
• 摩尔折射率: 111.4933 cm^3
• 极化性: 42.390686 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.51
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4