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

• ChemBase编号: 328403
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(ncnn1CC)CN1CCc2c(ncnc2CC1)NCc1nocc1
• Canonical SMILES: CCn1ncnc1CN1CCc2c(CC1)ncnc2NCc1nocc1
• InChI: InChI=1S/C17H22N8O/c1-2-25-16(20-12-22-25)10-24-6-3-14-15(4-7-24)19-11-21-17(14)18-9-13-5-8-26-23-13/h5,8,11-12H,2-4,6-7,9-10H2,1H3,(H,18,19,21)
• InChIKey: CAMYOBODDFCMIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-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: 18.016754
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4474177
• LogD (pH = 7.4): 0.17504479
• Log P: 0.48301935
• 摩尔折射率: 111.5572 cm^3
• 极化性: 36.109074 Å^3
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.37
• 极化表面积: 97.79 Å^2
• 可自由旋转的化学键: 6