N4-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 404254
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(Nc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H24FN5O/c1-3-25-16-5-4-12(10-14(16)19)11(2)22-17-13-6-8-21-9-7-15(13)23-18(20)24-17/h4-5,10-11,21H,3,6-9H2,1-2H3,(H3,20,22,23,24)
• InChIKey: XJRXLYBQOZXYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[1-(4-ethoxy-3-fluorophenyl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[1-(4-ethoxy-3-fluorophenyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.574945
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2989072
• LogD (pH = 7.4): 0.18963702
• Log P: 2.3664398
• 摩尔折射率: 99.0704 cm^3
• 极化性: 36.126083 Å^3
• 极化表面积: 85.09 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: 3
• Log P: 2.57
• LOG S: -2.9
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5