5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 770332
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: N1(C(=O)c2cnc(nc2)NC)CC(N(Cc2ccc(F)cc2)CCC1)C(C)C
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCN(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H28FN5O/c1-15(2)19-14-27(20(28)17-11-24-21(23-3)25-12-17)10-4-9-26(19)13-16-5-7-18(22)8-6-16/h5-8,11-12,15,19H,4,9-10,13-14H2,1-3H3,(H,23,24,25)
• InChIKey: VHFTXBTXMKONDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepane-1-carbonyl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepane-1-carbonyl}-N-methylpyrimidin-2-amine
• 别名: 5-{[4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.817707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15944232
• LogD (pH = 7.4): 1.9172469
• Log P: 2.5776167
• 摩尔折射率: 110.8928 cm^3
• 极化性: 40.98285 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: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.4
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5