N-ethyl-5-[2-(3-fluorophenyl)azepane-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 463087
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1(C(=O)c2cnc(nc2)NCC)C(c2cc(F)ccc2)CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCCCC1c1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O/c1-2-21-19-22-12-15(13-23-19)18(25)24-10-5-3-4-9-17(24)14-7-6-8-16(20)11-14/h6-8,11-13,17H,2-5,9-10H2,1H3,(H,21,22,23)
• InChIKey: MUTVVACLQSFJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[2-(3-fluorophenyl)azepane-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[2-(3-fluorophenyl)azepane-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[2-(3-fluorophenyl)-1-azepanyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.315228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0778902
• LogD (pH = 7.4): 3.0779757
• Log P: 3.077977
• 摩尔折射率: 97.7247 cm^3
• 极化性: 35.779495 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.53
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4