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

• ChemBase编号: 330691
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c12c(ncnc1CCN(c1c(nccn1)OC)CC2)NCc1nocc1
• Canonical SMILES: COc1nccnc1N1CCc2c(CC1)ncnc2NCc1nocc1
• InChI: InChI=1S/C17H19N7O2/c1-25-17-16(18-5-6-19-17)24-7-2-13-14(3-8-24)21-11-22-15(13)20-10-12-4-9-26-23-12/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,20,21,22)
• InChIKey: YBHSMDJYCJESGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.012484
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.8247174
• LogD (pH = 7.4): 1.0699896
• Log P: 1.0742506
• 摩尔折射率: 98.0664 cm^3
• 极化性: 35.11089 Å^3
• 极化表面积: 102.09 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: 1.61
• LOG S: -3.15
• 极化表面积: 102.09 Å^2
• 可自由旋转的化学键: 5