4-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 537194
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)Cc1c(=O)[nH][nH]c1C)CC2)C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(=O)n(c(n2)C)C)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C16H21N5O3/c1-9-12(15(23)19-18-9)8-14(22)21-6-4-11-13(5-7-21)17-10(2)20(3)16(11)24/h4-8H2,1-3H3,(H2,18,19,23)
• InChIKey: JZLNAJMRNXXRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-5-methyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-(2-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-5-methyl-1,2-dihydropyrazol-3-one
• 别名: 2,3-dimethyl-7-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 7.9187713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0757263
• LogD (pH = 7.4): -2.1812751
• Log P: -2.0741606
• 摩尔折射率: 100.5386 cm^3
• 极化性: 33.095127 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -3.0
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2