1-[(4-fluorophenyl)methyl]-4-[(2-methoxypyrimidin-5-yl)methyl]-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 789557
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: N1(C(CN(Cc2cnc(nc2)OC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ncc(cn1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4O/c1-16(2)20-15-25(13-18-11-23-21(27-3)24-12-18)9-4-10-26(20)14-17-5-7-19(22)8-6-17/h5-8,11-12,16,20H,4,9-10,13-15H2,1-3H3
• InChIKey: SSJISSHMDIMUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-[(2-methoxypyrimidin-5-yl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-[(2-methoxypyrimidin-5-yl)methyl]-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[(2-methoxy-5-pyrimidinyl)methyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24552025
• LogD (pH = 7.4): 1.8564681
• Log P: 3.5905716
• 摩尔折射率: 106.8331 cm^3
• 极化性: 41.042313 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.1
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6