3-[2-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2-oxazole

• ChemBase编号: 587107
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(c2c(nc1C1CC1)CCN(C(=O)c1nocc1)CC2)N1CC=CC1
• Canonical SMILES: O=C(c1nocc1)N1CCc2c(CC1)nc(nc2N1CC=CC1)C1CC1
• InChI: InChI=1S/C19H21N5O2/c25-19(16-7-12-26-22-16)24-10-5-14-15(6-11-24)20-17(13-3-4-13)21-18(14)23-8-1-2-9-23/h1-2,7,12-13H,3-6,8-11H2
• InChIKey: RPQXPCQGQGXHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2-oxazole
• IUPAC传统名: 3-[2-cyclopropyl-4-(2,5-dihydropyrrol-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl]-1,2-oxazole
• 别名: 2-cyclopropyl-4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(isoxazol-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5292053
• LogD (pH = 7.4): 2.6718383
• Log P: 2.673999
• 摩尔折射率: 99.8788 cm^3
• 极化性: 35.883686 Å^3
• 极化表面积: 75.36 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: -0.51
• LOG S: -2.64
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3