4-{7-[(2-fluorophenyl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholine

• ChemBase编号: 425285
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: c1(c2c(nc(n1)C)CCN(Cc1c(F)cccc1)CC2)N1CCOCC1
• Canonical SMILES: Cc1nc2CCN(CCc2c(n1)N1CCOCC1)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-15-22-19-7-9-24(14-16-4-2-3-5-18(16)21)8-6-17(19)20(23-15)25-10-12-26-13-11-25/h2-5H,6-14H2,1H3
• InChIKey: OZWOHTBSVJDSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(2-fluorophenyl)methyl]-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholine
• IUPAC传统名: 4-{7-[(2-fluorophenyl)methyl]-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholine
• 别名: 7-(2-fluorobenzyl)-2-methyl-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54039365
• LogD (pH = 7.4): 2.476884
• Log P: 3.277481
• 摩尔折射率: 102.0218 cm^3
• 极化性: 37.869476 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.37
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3