2-(morpholin-4-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)propanamide

• ChemBase编号: 514086
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1c(c2c(nc1CNC(=O)C(N1CCOCC1)C)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H31N5O2/c1-19(30-14-16-32-17-15-30)25(31)27-18-23-28-22-12-6-5-11-21(22)24(29-23)26-13-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-12,19H,7,10,13-18H2,1H3,(H,27,31)(H,26,28,29)
• InChIKey: FRLNPWPFEJCKSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)propanamide
• IUPAC传统名: 2-(morpholin-4-yl)-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)propanamide
• 别名: 2-(4-morpholinyl)-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.001005
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.333549
• LogD (pH = 7.4): 3.6308064
• Log P: 3.6361947
• 摩尔折射率: 127.7017 cm^3
• 极化性: 49.67074 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.84
• LOG S: -4.37
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9