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

• ChemBase编号: 704729
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(nc(nc2c1CCNCC2)C)NCc1cc(no1)c1c(F)cccc1
• Canonical SMILES: Cc1nc(NCc2onc(c2)c2ccccc2F)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H20FN5O/c1-12-23-17-7-9-21-8-6-15(17)19(24-12)22-11-13-10-18(25-26-13)14-4-2-3-5-16(14)20/h2-5,10,21H,6-9,11H2,1H3,(H,22,23,24)
• InChIKey: IAVMFFWWHVHRMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.982515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4723558
• LogD (pH = 7.4): 0.7694525
• Log P: 2.8992274
• 摩尔折射率: 99.5015 cm^3
• 极化性: 37.4749 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: 1.92
• LOG S: -2.41
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4