5-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 595741
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c1-12-20-15-8-10-23(9-7-14(15)18(26)21-12)19(27)16-11-17(25)24(22-16)13-5-3-2-4-6-13/h2-6,11,22H,7-10H2,1H3,(H,20,21,26)
• InChIKey: KEGFFUNTVXVSDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0138645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0465825
• LogD (pH = 7.4): -1.7135135
• Log P: -0.5105257
• 摩尔折射率: 111.1789 cm^3
• 极化性: 37.115307 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: 0.41
• LOG S: -2.21
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2