4-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-1-phenylpiperazin-2-one

• ChemBase编号: 671735
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: n1c(N2CC(=O)N(CC2)c2ccccc2)cc(nc1N)N1CCOCC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C18H22N6O2/c19-18-20-15(22-8-10-26-11-9-22)12-16(21-18)23-6-7-24(17(25)13-23)14-4-2-1-3-5-14/h1-5,12H,6-11,13H2,(H2,19,20,21)
• InChIKey: FDTBUPANGWGLSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-1-phenylpiperazin-2-one
• 别名: 4-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-1-phenylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.34301
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5084695
• LogD (pH = 7.4): 1.6079607
• Log P: 1.6909242
• 摩尔折射率: 101.4362 cm^3
• 极化性: 36.734745 Å^3
• 极化表面积: 87.82 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.88
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 3