7-[(4Z)-hept-4-en-1-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 544517
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c12c(=O)n(c(nc1CCN(CC2)CCC/C=C\CC)C)C
• Canonical SMILES: CC/C=C\CCCN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H27N3O/c1-4-5-6-7-8-11-20-12-9-15-16(10-13-20)18-14(2)19(3)17(15)21/h5-6H,4,7-13H2,1-3H3/b6-5-
• InChIKey: CEMVCEMLYWXSHZ-WAYWQWQTSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4Z)-hept-4-en-1-yl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[(4Z)-hept-4-en-1-yl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(4Z)-hept-4-en-1-yl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4329706
• LogD (pH = 7.4): 0.056360517
• Log P: 1.8561621
• 摩尔折射率: 89.6201 cm^3
• 极化性: 33.567253 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5