1-ethyl-4-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one

• ChemBase编号: 787820
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCNCC2)c1ccccc1)N1CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)c1nc(nc2c1CCNCC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-2-24-12-13-25(14-18(24)26)20-16-8-10-21-11-9-17(16)22-19(23-20)15-6-4-3-5-7-15/h3-7,21H,2,8-14H2,1H3
• InChIKey: UXLUVKWQQHJFCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one
• IUPAC传统名: 1-ethyl-4-{2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperazin-2-one
• 别名: 1-ethyl-4-(2-phenyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.514175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7803396
• LogD (pH = 7.4): 0.40481505
• Log P: 2.5123436
• 摩尔折射率: 114.0901 cm^3
• 极化性: 39.48428 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.37
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3