4-[7-(1-ethyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 375292
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2CCc3c(N4CCOCC4)ncnc3CC2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1C(=O)N1CCc2c(CC1)ncnc2N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-2-24-16(3-6-21-24)18(25)23-7-4-14-15(5-8-23)19-13-20-17(14)22-9-11-26-12-10-22/h3,6,13H,2,4-5,7-12H2,1H3
• InChIKey: KXPGUNYKJQRTLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1-ethyl-1H-pyrazole-5-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 4-[7-(2-ethylpyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 7-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5779795
• LogD (pH = 7.4): 0.61869895
• Log P: 0.6192442
• 摩尔折射率: 111.0396 cm^3
• 极化性: 36.530457 Å^3
• 极化表面积: 76.38 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: 5
• 质子供体: 0
• Log P: -1.5
• LOG S: -1.83
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3