2-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}-7-fluoro-4,6-dimethylquinazoline

• ChemBase编号: 350992
• 分子式: C29H36FN5
• 平均质量: 473.6280432
• 单一同位素质量: 473.2954744
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)F)C)N1CCC(N2CCN(C3Cc4c(C3)cccc4)CCC2)CC1
• Canonical SMILES: Fc1cc2nc(nc(c2cc1C)C)N1CCC(CC1)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H36FN5/c1-20-16-26-21(2)31-29(32-28(26)19-27(20)30)35-12-8-24(9-13-35)33-10-5-11-34(15-14-33)25-17-22-6-3-4-7-23(22)18-25/h3-4,6-7,16,19,24-25H,5,8-15,17-18H2,1-2H3
• InChIKey: DZXNKJNWXDHXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}-7-fluoro-4,6-dimethylquinazoline
• IUPAC传统名: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]piperidin-1-yl}-7-fluoro-4,6-dimethylquinazoline
• 别名: 2-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-1-piperidinyl}-7-fluoro-4,6-dimethylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1226948
• LogD (pH = 7.4): 2.6135936
• Log P: 5.046061
• 摩尔折射率: 141.7382 cm^3
• 极化性: 54.627373 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -7.02
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3