1-{4-[2-({[1-(4-methoxyphenyl)ethyl](methyl)amino}methyl)-8-methylquinazolin-4-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 501650
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c1(c2c(nc(n1)CN(C(c1ccc(cc1)OC)C)C)c(ccc2)C)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1ccc(cc1)C(N(Cc1nc(N2CCCN(CC2)C(=O)C)c2c(n1)c(C)ccc2)C)C
• InChI: InChI=1S/C27H35N5O2/c1-19-8-6-9-24-26(19)28-25(18-30(4)20(2)22-10-12-23(34-5)13-11-22)29-27(24)32-15-7-14-31(16-17-32)21(3)33/h6,8-13,20H,7,14-18H2,1-5H3
• InChIKey: AMOYLEUUQMOLFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-({[1-(4-methoxyphenyl)ethyl](methyl)amino}methyl)-8-methylquinazolin-4-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-({[1-(4-methoxyphenyl)ethyl](methyl)amino}methyl)-8-methylquinazolin-4-yl]-1,4-diazepan-1-yl}ethanone
• 别名: N-{[4-(4-acetyl-1,4-diazepan-1-yl)-8-methyl-2-quinazolinyl]methyl}-1-(4-methoxyphenyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.275005
• LogD (pH = 7.4): 4.2639074
• Log P: 4.315381
• 摩尔折射率: 137.3185 cm^3
• 极化性: 53.338303 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5