(1S,9S)-11-[(4-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 753001
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: n12c([C@@H]3CN(Cc4nc(c5c(n4)cccc5)NCc4oc(cc4)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc(o1)CNc1nc(CN2C[C@@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)nc2c1cccc2
• InChI: InChI=1S/C26H27N5O2/c1-17-9-10-20(33-17)12-27-26-21-5-2-3-6-22(21)28-24(29-26)16-30-13-18-11-19(15-30)23-7-4-8-25(32)31(23)14-18/h2-10,18-19H,11-16H2,1H3,(H,27,28,29)/t18-,19-/m0/s1
• InChIKey: CTPQYRCCBDKBJA-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (1S,9S)-11-[(4-{[(5-methylfuran-2-yl)methyl]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-{[(5-methylfuran-2-yl)methyl]amino}quinazolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• 别名: (1S,9R)-11-[(4-{[(5-methyl-2-furyl)methyl]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: 17.037434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6025475
• LogD (pH = 7.4): 2.936131
• Log P: 3.0691025
• 摩尔折射率: 131.7493 cm^3
• 极化性: 49.414948 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.73
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5