2-phenoxy-1-{4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase编号: 589565
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(ncnc1CCN(C(=O)COc1ccccc1)CC2)NCC=C
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)COc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-2-10-20-19-16-8-11-23(12-9-17(16)21-14-22-19)18(24)13-25-15-6-4-3-5-7-15/h2-7,14H,1,8-13H2,(H,20,21,22)
• InChIKey: VFHOAGNVPBCRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-{4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC传统名: 2-phenoxy-1-[4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• 别名: N-allyl-7-(phenoxyacetyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 16.577147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8379422
• LogD (pH = 7.4): 1.8910666
• Log P: 1.8917887
• 摩尔折射率: 98.6551 cm^3
• 极化性: 36.754112 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.81
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6