2-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 721763
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Cn1nc(c3c(c1=O)cccc3)C)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N5O3/c1-11-13-6-4-5-7-14(13)19(27)24(21-11)10-17(25)23-8-15-16(9-23)20-12(2)22(3)18(15)26/h4-7H,8-10H2,1-3H3
• InChIKey: GHJKBDIROVMDKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-methylphthalazin-1-one
• 别名: 2-[2-(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.505671
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.80121
• LogD (pH = 7.4): -0.8012087
• Log P: -0.8012087
• 摩尔折射率: 99.8116 cm^3
• 极化性: 36.744583 Å^3
• 极化表面积: 85.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.36
• 极化表面积: 90.09 Å^2