methyl 6-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidine-4-carboxylate

• ChemBase编号: 788098
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(cc(C(=O)OC)ncn1)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c1-25-18(24)16-11-17(21-13-20-16)23-8-2-7-22(9-10-23)12-14-3-5-15(19)6-4-14/h3-6,11,13H,2,7-10,12H2,1H3
• InChIKey: GHQUIWUKIDRISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidine-4-carboxylate
• 别名: methyl 6-[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44855204
• LogD (pH = 7.4): 2.1771324
• Log P: 2.7158184
• 摩尔折射率: 94.8622 cm^3
• 极化性: 35.230404 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.39
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5