N-(1,2-oxazol-3-ylmethyl)-7-(pyridazine-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 486652
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCc1nocc1)c1nnccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCc2c(CC1)ncnc2NCc1nocc1
• InChI: InChI=1S/C17H17N7O2/c25-17(15-2-1-6-21-22-15)24-7-3-13-14(4-8-24)19-11-20-16(13)18-10-12-5-9-26-23-12/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,18,19,20)
• InChIKey: UTLBQCYTUPCLQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.023674
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.19483384
• LogD (pH = 7.4): -0.14398125
• Log P: -0.14329186
• 摩尔折射率: 97.0676 cm^3
• 极化性: 34.460262 Å^3
• 极化表面积: 109.93 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: 7
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.78
• 极化表面积: 109.93 Å^2
• 可自由旋转的化学键: 4