2-methyl-4-oxo-N-[4-(pentyloxy)phenyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase编号: 411128
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)Nc1ccc(cc1)OCCCCC)CC2)C
• Canonical SMILES: CCCCCOc1ccc(cc1)NC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C21H28N4O3/c1-3-4-5-14-28-17-8-6-16(7-9-17)24-21(27)25-12-10-18-19(11-13-25)22-15(2)23-20(18)26/h6-9H,3-5,10-14H2,1-2H3,(H,24,27)(H,22,23,26)
• InChIKey: OPEYQULYIIXJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-oxo-N-[4-(pentyloxy)phenyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-[4-(pentyloxy)phenyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• 别名: 2-methyl-4-oxo-N-[4-(pentyloxy)phenyl]-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 9.231209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.08211
• LogD (pH = 7.4): 2.0765631
• Log P: 2.0821924
• 摩尔折射率: 110.271 cm^3
• 极化性: 41.2058 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.62
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6