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

• ChemBase编号: 474723
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCc2c(=O)[nH]cnc2CC1
• Canonical SMILES: O=C(N1CCc2c(CC1)nc[nH]c2=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N5O3/c1-12-13-4-2-3-5-14(13)19(27)24(22-12)10-17(25)23-8-6-15-16(7-9-23)20-11-21-18(15)26/h2-5,11H,6-10H2,1H3,(H,20,21,26)
• InChIKey: NWOWOOGNCVVJPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-oxo-2-{4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-(2-oxo-2-{4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethyl)phthalazin-1-one
• 别名: 7-[(4-methyl-1-oxo-2(1H)-phthalazinyl)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: 9.374113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72502434
• LogD (pH = 7.4): -0.7290227
• Log P: -0.72496253
• 摩尔折射率: 100.0448 cm^3
• 极化性: 36.744583 Å^3
• 极化表面积: 94.44 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: 1
• Log P: -0.3
• LOG S: -2.92
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2