1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine

• ChemBase编号: 550657
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1nc2CCNCCc2c(n1)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H25N7O/c1-12-19-15-4-6-18-5-3-14(15)17(20-12)24-9-7-23(8-10-24)11-16-21-13(2)25-22-16/h18H,3-11H2,1-2H3
• InChIKey: GSQKVHRUMGCPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• IUPAC传统名: 1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazine
• 别名: 2-methyl-4-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1091914
• LogD (pH = 7.4): -0.7803407
• Log P: 1.3462571
• 摩尔折射率: 98.0538 cm^3
• 极化性: 35.94356 Å^3
• 极化表面积: 83.21 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: 7
• 质子供体: 1
• Log P: -0.17
• LOG S: -1.86
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 3