2,3-dimethyl-7-{[3-(pyrimidin-2-yloxy)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 381143
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cc(Oc3ncccn3)ccc1)CC2)C)C
• Canonical SMILES: Cn1c(C)nc2c(c1=O)CCN(CC2)Cc1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C21H23N5O2/c1-15-24-19-8-12-26(11-7-18(19)20(27)25(15)2)14-16-5-3-6-17(13-16)28-21-22-9-4-10-23-21/h3-6,9-10,13H,7-8,11-12,14H2,1-2H3
• InChIKey: BJPJLQBDMDDEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[3-(pyrimidin-2-yloxy)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{[3-(pyrimidin-2-yloxy)phenyl]methyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[3-(pyrimidin-2-yloxy)benzyl]-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): -1.3041669
• LogD (pH = 7.4): 0.4529561
• Log P: 1.5405147
• 摩尔折射率: 108.2906 cm^3
• 极化性: 40.891018 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.95
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4