(1S,9S)-11-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 347126
• 分子式: C25H25N5OS
• 平均质量: 443.5639
• 单一同位素质量: 443.17798145
• SMILES: n12c([C@@H]3CN(Cc4nc(c5c(n4)cccc5)NCc4sccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@@H]2C1)Cc1nc(NCc2cccs2)c2c(n1)cccc2
• InChI: InChI=1S/C25H25N5OS/c31-24-9-3-8-22-18-11-17(14-30(22)24)13-29(15-18)16-23-27-21-7-2-1-6-20(21)25(28-23)26-12-19-5-4-10-32-19/h1-10,17-18H,11-16H2,(H,26,27,28)
• InChIKey: USPCICBGYMLDQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9S)-11-({4-[(thiophen-2-ylmethyl)amino]quinazolin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9S)-11-({4-[(2-thienylmethyl)amino]-2-quinazolinyl}methyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

理论计算性质

JChem

• Acid pKa: 17.822891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3013637
• LogD (pH = 7.4): 3.6350648
• Log P: 3.768079
• 摩尔折射率: 131.0986 cm^3
• 极化性: 49.437134 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.79
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5