4-[(4-fluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 699863
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: N1(C(CN(c2nc(ccn2)NC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H26FN5O/c1-14(2)17-13-25(20-23-10-8-18(22-3)24-20)11-9-19(27)26(17)12-15-4-6-16(21)7-5-15/h4-8,10,14,17H,9,11-13H2,1-3H3,(H,22,23,24)
• InChIKey: ISQHWLXVCZMYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-[4-(methylamino)pyrimidin-2-yl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[4-(methylamino)-2-pyrimidinyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0386102
• LogD (pH = 7.4): 3.1055033
• Log P: 3.2589269
• 摩尔折射率: 106.2782 cm^3
• 极化性: 38.97236 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.64
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5