(1R,2R)-N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 569391
• 分子式: C28H28N4O
• 平均质量: 436.54812
• 单一同位素质量: 436.22631154
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)[C@H]1[C@@H](C1)c1ccccc1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(c1nc(CNC(=O)[C@@H]2C[C@H]2c2ccccc2)nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H28N4O/c1-2-32(19-20-11-5-3-6-12-20)27-22-15-9-10-16-25(22)30-26(31-27)18-29-28(33)24-17-23(24)21-13-7-4-8-14-21/h3-16,23-24H,2,17-19H2,1H3,(H,29,33)/t23-,24+/m0/s1
• InChIKey: CEJYGDHAXHBWFG-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-({4-[benzyl(ethyl)amino]quinazolin-2-yl}methyl)-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-({4-[benzyl(ethyl)amino]-2-quinazolinyl}methyl)-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.445414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.9872556
• LogD (pH = 7.4): 5.995137
• Log P: 5.9952393
• 摩尔折射率: 132.3745 cm^3
• 极化性: 51.647064 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.0
• LOG S: -6.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7