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

• ChemBase编号: 574761
• 分子式: C13H14N4O
• 平均质量: 242.27646
• 单一同位素质量: 242.11676109
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)c1cnccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C13H14N4O/c18-13-10-3-6-14-7-4-11(10)16-12(17-13)9-2-1-5-15-8-9/h1-2,5,8,14H,3-4,6-7H2,(H,16,17,18)
• InChIKey: VWJKJNZUWGUSAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.738155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5799415
• LogD (pH = 7.4): -2.474394
• Log P: -1.3360821
• 摩尔折射率: 69.1491 cm^3
• 极化性: 25.913998 Å^3
• 极化表面积: 66.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 1