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

• ChemBase编号: 594081
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCc2nocc2)scnc1
• Canonical SMILES: O=C(c1cncs1)N1CCc2c(CC1)ncnc2NCc1nocc1
• InChI: InChI=1S/C16H16N6O2S/c23-16(14-8-17-10-25-14)22-4-1-12-13(2-5-22)19-9-20-15(12)18-7-11-3-6-24-21-11/h3,6,8-10H,1-2,4-5,7H2,(H,18,19,20)
• InChIKey: YHNIAVSTCPQISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(1,2-oxazol-3-ylmethyl)-7-(1,3-thiazole-5-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(isoxazol-3-ylmethyl)-7-(1,3-thiazol-5-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40798748
• LogD (pH = 7.4): 0.45884296
• Log P: 0.4595324
• 摩尔折射率: 94.7257 cm^3
• 极化性: 34.0727 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.05
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 4