2-{2-[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 378698
• 分子式: C18H19N7O3
• 平均质量: 381.38856
• 单一同位素质量: 381.1549375
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(C(=O)Cn2c(=O)c3c(cn2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(=O)[nH]c(n1)N)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N7O3/c19-18-21-14(9-15(26)22-18)23-5-7-24(8-6-23)16(27)11-25-17(28)13-4-2-1-3-12(13)10-20-25/h1-4,9-10H,5-8,11H2,(H3,19,21,22,26)
• InChIKey: QCEFMNUCATXUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-[4-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl}phthalazin-1-one
• 别名: 2-{2-[4-(2-amino-6-oxo-1,6-dihydro-4-pyrimidinyl)-1-piperazinyl]-2-oxoethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 9.053682
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.5642199
• LogD (pH = 7.4): -0.49189308
• Log P: -0.4821259
• 摩尔折射率: 111.9902 cm^3
• 极化性: 37.22698 Å^3
• 极化表面积: 123.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.8
• 极化表面积: 130.21 Å^2
• 可自由旋转的化学键: 3