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

• ChemBase编号: 781520
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c12c(=O)[nH]c(nc1CCN(Cc1nc3c(Cl)cccc3cc1)CC2)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H19ClN4O/c1-12-21-17-8-10-24(9-7-15(17)19(25)22-12)11-14-6-5-13-3-2-4-16(20)18(13)23-14/h2-6H,7-11H2,1H3,(H,21,22,25)
• InChIKey: XSPITAFUBWWCIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.045891065
• LogD (pH = 7.4): 1.6163493
• Log P: 1.7926486
• 摩尔折射率: 98.7467 cm^3
• 极化性: 39.005245 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2