4,6-dimethyl-1-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 608215
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)7-17-20-9-15-10-23(11-16(15)22-17)18(25)5-6-24-14(4)8-13(3)21-19(24)26/h8-9,12H,5-7,10-11H2,1-4H3
• InChIKey: QMITYZNFRVJMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-oxopropyl}pyrimidin-2-one
• 别名: 1-[3-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3535788
• LogD (pH = 7.4): 1.353646
• Log P: 1.3536469
• 摩尔折射率: 100.3809 cm^3
• 极化性: 37.542023 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -3.04
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5