N4-{[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 550048
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1cc(no1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc(c1)CNc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C18H19FN6O/c19-12-3-1-2-11(8-12)16-9-13(26-25-16)10-22-17-14-4-6-21-7-5-15(14)23-18(20)24-17/h1-3,8-9,21H,4-7,10H2,(H3,20,22,23,24)
• InChIKey: JZWKQBFMFHCJFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.45636
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5990685
• LogD (pH = 7.4): -0.10874453
• Log P: 2.0683503
• 摩尔折射率: 99.5235 cm^3
• 极化性: 36.854103 Å^3
• 极化表面积: 101.89 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: 5
• 质子供体: 3
• Log P: 1.26
• LOG S: -1.85
• 极化表面积: 101.89 Å^2
• 可自由旋转的化学键: 4