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

• ChemBase编号: 473904
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCc1nocc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCc2c(CC1)ncnc2NCc1nocc1
• InChI: InChI=1S/C17H22N6O3/c24-17(23-6-9-25-10-7-23)22-4-1-14-15(2-5-22)19-12-20-16(14)18-11-13-3-8-26-21-13/h3,8,12H,1-2,4-7,9-11H2,(H,18,19,20)
• InChIKey: ZXVKWHREUVWGIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.02366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.34210643
• LogD (pH = 7.4): -0.29125744
• Log P: -0.29056808
• 摩尔折射率: 96.6073 cm^3
• 极化性: 35.341007 Å^3
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -2.91
• 极化表面积: 96.62 Å^2
• 可自由旋转的化学键: 3