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

• ChemBase编号: 430771
• 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)C(c1n[nH]c(=O)c3c1cccc3)C)C2)C)C
• Canonical SMILES: O=C(C(c1n[nH]c(=O)c2c1cccc2)C)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H19N5O3/c1-10(16-12-6-4-5-7-13(12)17(25)22-21-16)18(26)24-8-14-15(9-24)20-11(2)23(3)19(14)27/h4-7,10H,8-9H2,1-3H3,(H,22,25)
• InChIKey: MRKDKJWUVWDFRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.043258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0676559
• LogD (pH = 7.4): -0.06774085
• Log P: -0.06765333
• 摩尔折射率: 99.7489 cm^3
• 极化性: 36.744175 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: 0.8
• LOG S: -2.55
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2