(1S,9S)-11-[(6-chloro-4-{[3-(propan-2-yloxy)propyl]amino}quinazolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 487875
• 分子式: C26H32ClN5O2
• 平均质量: 482.01758
• 单一同位素质量: 481.22445297
• SMILES: n12c([C@@H]3CN(Cc4nc(c5c(n4)ccc(c5)Cl)NCCCOC(C)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: CC(OCCCNc1nc(CN2C[C@@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)nc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C26H32ClN5O2/c1-17(2)34-10-4-9-28-26-21-12-20(27)7-8-22(21)29-24(30-26)16-31-13-18-11-19(15-31)23-5-3-6-25(33)32(23)14-18/h3,5-8,12,17-19H,4,9-11,13-16H2,1-2H3,(H,28,29,30)
• InChIKey: HDBOSAVZSLTRLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(6-chloro-4-{[3-(propan-2-yloxy)propyl]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-({6-chloro-4-[(3-isopropoxypropyl)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-({6-chloro-4-[(3-isopropoxypropyl)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: 19.903315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0242832
• LogD (pH = 7.4): 3.2974403
• Log P: 3.409597
• 摩尔折射率: 139.4772 cm^3
• 极化性: 52.951504 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.25
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7