4-(2-amino-6-methylpyrimidin-4-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide

• ChemBase编号: 671603
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: n1c(N2CCN(C(=O)Nc3cc4c(NC(=O)CO4)cc3)CC2)cc(nc1N)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H21N7O3/c1-11-8-15(23-17(19)20-11)24-4-6-25(7-5-24)18(27)21-12-2-3-13-14(9-12)28-10-16(26)22-13/h2-3,8-9H,4-7,10H2,1H3,(H,21,27)(H,22,26)(H2,19,20,23)
• InChIKey: SZBQDFOHRZGZCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
• 别名: 4-(2-amino-6-methylpyrimidin-4-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.657609
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.3414644
• LogD (pH = 7.4): -0.19404231
• Log P: 0.4965481
• 摩尔折射率: 106.9225 cm^3
• 极化性: 37.901047 Å^3
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.71
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 2