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

• ChemBase编号: 524625
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n1c(cc(o1)CNc1c2c(ncn1)CCNCC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C18H18FN5O/c19-13-3-1-12(2-4-13)17-9-14(25-24-17)10-21-18-15-5-7-20-8-6-16(15)22-11-23-18/h1-4,9,11,20H,5-8,10H2,(H,21,22,23)
• InChIKey: NFEDTHQEBZYACB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.716286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9645804
• LogD (pH = 7.4): 0.13632512
• Log P: 2.2184904
• 摩尔折射率: 94.8771 cm^3
• 极化性: 35.703144 Å^3
• 极化表面积: 75.87 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: 2
• Log P: 1.06
• LOG S: -1.57
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4