2,3-dimethyl-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 700116
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(=O)n(c(nc1CCN(Cc1nc(no1)c1ccccc1)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-20-16-9-11-24(10-8-15(16)19(25)23(13)2)12-17-21-18(22-26-17)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
• InChIKey: GSRACXAVBDOJEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14395432
• LogD (pH = 7.4): 1.4986855
• Log P: 1.8550473
• 摩尔折射率: 110.7937 cm^3
• 极化性: 37.735928 Å^3
• 极化表面积: 74.83 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: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.59
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3