N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 407987
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: n1c(c2c(nc1CNC(=O)C1CC=CCC1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=C(C1CCC=CC1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C25H28N4O/c30-25(20-13-5-2-6-14-20)27-18-23-28-22-16-8-7-15-21(22)24(29-23)26-17-9-12-19-10-3-1-4-11-19/h1-5,7-8,10-11,15-16,20H,6,9,12-14,17-18H2,(H,27,30)(H,26,28,29)
• InChIKey: HYQFAJMOAWDTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)cyclohex-3-ene-1-carboxamide
• 别名: N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.407271
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.180022
• LogD (pH = 7.4): 5.1912575
• Log P: 5.191403
• 摩尔折射率: 123.0231 cm^3
• 极化性: 47.244484 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 4.71
• LOG S: -6.64
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 8