2-[4-(2-hydroxyphenyl)piperazin-1-yl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 479822
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Oc1ccccc1N1CCN(CC1)c1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C18H23N5O2/c24-16-4-2-1-3-15(16)22-9-11-23(12-10-22)18-20-14-6-8-19-7-5-13(14)17(25)21-18/h1-4,19,24H,5-12H2,(H,20,21,25)
• InChIKey: KIUFIPQSXSGVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-[4-(2-hydroxyphenyl)piperazin-1-yl]-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-[4-(2-hydroxyphenyl)piperazin-1-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: 8.776227
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.5554407
• LogD (pH = 7.4): -1.4293711
• Log P: -0.2855219
• 摩尔折射率: 98.0331 cm^3
• 极化性: 36.353046 Å^3
• 极化表面积: 80.2 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: 3
• Log P: 0.07
• LOG S: -3.06
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 2