1-(2-{[7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 606046
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: C1(=O)N(CCNc2c3c(ncn2)CCN(c2nccnc2)CC3)CCN1
• Canonical SMILES: O=C1NCCN1CCNc1ncnc2c1CCN(CC2)c1nccnc1
• InChI: InChI=1S/C17H22N8O/c26-17-21-6-10-25(17)9-5-20-16-13-1-7-24(15-11-18-3-4-19-15)8-2-14(13)22-12-23-16/h3-4,11-12H,1-2,5-10H2,(H,21,26)(H,20,22,23)
• InChIKey: PUKRHXXTDQFTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[7-(pyrazin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[7-(pyrazin-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-{2-[(7-pyrazin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.497286
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8368667
• LogD (pH = 7.4): -0.57356733
• Log P: -0.56888163
• 摩尔折射率: 99.652 cm^3
• 极化性: 35.974915 Å^3
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.17
• 极化表面积: 99.17 Å^2
• 可自由旋转的化学键: 5