7-{[4-(4-amino-5-methylpyrimidin-2-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 834309
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(N2CCN(Cc3cc4oc(=O)cc(c4cc3)C)CC2)ncc(c1N)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)CN1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H23N5O2/c1-13-9-18(26)27-17-10-15(3-4-16(13)17)12-24-5-7-25(8-6-24)20-22-11-14(2)19(21)23-20/h3-4,9-11H,5-8,12H2,1-2H3,(H2,21,22,23)
• InChIKey: UQVKXNZIOMRHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(4-amino-5-methylpyrimidin-2-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[4-(4-amino-5-methylpyrimidin-2-yl)piperazin-1-yl]methyl}-4-methylchromen-2-one
• 别名: 7-{[4-(4-amino-5-methylpyrimidin-2-yl)piperazin-1-yl]methyl}-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64337283
• LogD (pH = 7.4): 2.6164763
• Log P: 2.7966194
• 摩尔折射率: 107.5873 cm^3
• 极化性: 39.38742 Å^3
• 极化表面积: 84.58 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: 1
• Log P: 1.81
• LOG S: -2.4
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3