N-[2-({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-4-fluorobenzamide

• ChemBase编号: 572550
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(nc(nc2c1CCNCC2)CC)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1nc(NCCNC(=O)c2ccc(cc2)F)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24FN5O/c1-2-17-24-16-8-10-21-9-7-15(16)18(25-17)22-11-12-23-19(26)13-3-5-14(20)6-4-13/h3-6,21H,2,7-12H2,1H3,(H,23,26)(H,22,24,25)
• InChIKey: ZLNYMYHLJPFUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-4-fluorobenzamide
• IUPAC传统名: N-[2-({2-ethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)ethyl]-4-fluorobenzamide
• 别名: N-{2-[(2-ethyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.749621
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1035494
• LogD (pH = 7.4): 0.11932666
• Log P: 2.2474415
• 摩尔折射率: 101.4962 cm^3
• 极化性: 37.07617 Å^3
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.78
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6