7-[2-(benzyloxy)ethyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 636351
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c(=O)n(c(nc1CCN(CC2)CCOCc1ccccc1)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)CCOCc1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-15-20-18-9-11-22(10-8-17(18)19(23)21(15)2)12-13-24-14-16-6-4-3-5-7-16/h3-7H,8-14H2,1-2H3
• InChIKey: KMSPCEAZQGJRAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(benzyloxy)ethyl]-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[2-(benzyloxy)ethyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[2-(benzyloxy)ethyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5192379
• LogD (pH = 7.4): 0.24950835
• Log P: 1.2379763
• 摩尔折射率: 96.483 cm^3
• 极化性: 36.719624 Å^3
• 极化表面积: 45.14 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.98
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5