1-methyl-4-[7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazine

• ChemBase编号: 795265
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(C(=O)N2CCc3c(N4CCN(CC4)C)ncnc3CC2)ncoc1C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1CCN(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H24N6O2/c1-13-16(21-12-26-13)18(25)24-5-3-14-15(4-6-24)19-11-20-17(14)23-9-7-22(2)8-10-23/h11-12H,3-10H2,1-2H3
• InChIKey: OARQUZJDHPTRLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazine
• IUPAC传统名: 1-methyl-4-[7-(5-methyl-1,3-oxazole-4-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazine
• 别名: 7-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-4-(4-methylpiperazin-1-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): -1.2178246
• LogD (pH = 7.4): 0.2924974
• Log P: 0.50749815
• 摩尔折射率: 99.9728 cm^3
• 极化性: 36.54121 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.27
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 2