6-ethoxy-4-methyl-2-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-1-yl)quinazoline

• ChemBase编号: 428229
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCN(Cc2n(c3ncccc3)ccc2)CCC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C26H30N6O/c1-3-33-22-10-11-24-23(18-22)20(2)28-26(29-24)31-14-7-13-30(16-17-31)19-21-8-6-15-32(21)25-9-4-5-12-27-25/h4-6,8-12,15,18H,3,7,13-14,16-17,19H2,1-2H3
• InChIKey: UHQLFEROPXPUDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethoxy-4-methyl-2-(4-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-1-yl)quinazoline
• IUPAC传统名: 6-ethoxy-4-methyl-2-(4-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-1-yl)quinazoline
• 别名: 6-ethoxy-4-methyl-2-(4-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-1-yl)quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7619737
• LogD (pH = 7.4): 3.542649
• Log P: 4.4322567
• 摩尔折射率: 142.293 cm^3
• 极化性: 51.183144 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.7
• LOG S: -6.1
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4