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

• ChemBase编号: 625375
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1CCc2c(=O)[nH]c(nc2CC1)C
• Canonical SMILES: Cc1nc2CCN(CCc2c(=O)[nH]1)C(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H21N5O3/c1-12-14-5-3-4-6-15(14)20(28)25(23-12)11-18(26)24-9-7-16-17(8-10-24)21-13(2)22-19(16)27/h3-6H,7-11H2,1-2H3,(H,21,22,27)
• InChIKey: NLOMGRWCEVXGFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(2-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-methyl-2-(2-{2-methyl-4-oxo-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)phthalazin-1-one
• 别名: 2-methyl-7-[(4-methyl-1-oxophthalazin-2(1H)-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: 9.231217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67634046
• LogD (pH = 7.4): -0.68189293
• Log P: -0.6762638
• 摩尔折射率: 104.5353 cm^3
• 极化性: 38.577404 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: 0.31
• LOG S: -3.54
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2