7-(1,2-oxazole-3-carbonyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 389159
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCCc2c[nH]nc2)nocc1
• Canonical SMILES: O=C(c1ccon1)N1CCc2c(CC1)c(ncn2)NCCc1cn[nH]c1
• InChI: InChI=1S/C17H19N7O2/c25-17(15-4-8-26-23-15)24-6-2-13-14(3-7-24)19-11-20-16(13)18-5-1-12-9-21-22-10-12/h4,8-11H,1-3,5-7H2,(H,21,22)(H,18,19,20)
• InChIKey: DDVWBHTUKHHIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1,2-oxazole-3-carbonyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(1,2-oxazole-3-carbonyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(isoxazol-3-ylcarbonyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.51549
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5079159
• LogD (pH = 7.4): 0.56474805
• Log P: 0.5655238
• 摩尔折射率: 98.3258 cm^3
• 极化性: 34.82283 Å^3
• 极化表面积: 112.83 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: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.4
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 5