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

• ChemBase编号: 667036
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(noc1C(C)C)N1CCc2c(ncnc2CC1)NCc1nocc1
• Canonical SMILES: CC(c1onc(n1)N1CCc2c(CC1)ncnc2NCc1nocc1)C
• InChI: InChI=1S/C17H21N7O2/c1-11(2)16-21-17(23-26-16)24-6-3-13-14(4-7-24)19-10-20-15(13)18-9-12-5-8-25-22-12/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H,18,19,20)
• InChIKey: ORDMZTNVQHRALB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.011969
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.9526092
• LogD (pH = 7.4): 2.1974976
• Log P: 2.2017503
• 摩尔折射率: 99.4942 cm^3
• 极化性: 34.95267 Å^3
• 极化表面积: 106.0 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: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.37
• 极化表面积: 106.0 Å^2
• 可自由旋转的化学键: 5