1-[(4-fluorophenyl)methyl]-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 330605
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C(CN(Cc2cnc(nc2)COC)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H31FN4O/c1-17(2)21-15-26(13-19-11-24-22(16-28-3)25-12-19)9-4-10-27(21)14-18-5-7-20(23)8-6-18/h5-8,11-12,17,21H,4,9-10,13-16H2,1-3H3
• InChIKey: JGIAOMVLEDRIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-2-isopropyl-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-{[2-(methoxymethyl)-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): -0.12604846
• LogD (pH = 7.4): 1.5698234
• Log P: 3.314947
• 摩尔折射率: 111.5017 cm^3
• 极化性: 42.887566 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.85
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7