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

• ChemBase编号: 521435
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c12c(=O)[nH]cnc1CCN(c1nc(c3cnccc3)ccn1)CC2
• Canonical SMILES: O=c1[nH]cnc2c1CCN(CC2)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N6O/c24-16-13-4-8-23(9-5-15(13)20-11-21-16)17-19-7-3-14(22-17)12-2-1-6-18-10-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21,24)
• InChIKey: VFQOTYNZDGYRPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.374117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7248256
• LogD (pH = 7.4): 0.7455189
• Log P: 0.7499031
• 摩尔折射率: 91.1558 cm^3
• 极化性: 34.699863 Å^3
• 极化表面积: 83.37 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.55
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 2