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

• ChemBase编号: 357080
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(c1c(nc(nc1)C)C)N1CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1C(C)C)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)21-14-27(22(28)20-12-24-17(4)25-16(20)3)11-5-10-26(21)13-18-6-8-19(23)9-7-18/h6-9,12,15,21H,5,10-11,13-14H2,1-4H3
• InChIKey: UOQSHNVRYJQVFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6474023
• LogD (pH = 7.4): 2.4128451
• Log P: 3.06211
• 摩尔折射率: 109.9689 cm^3
• 极化性: 41.522438 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4