2,3-dimethyl-6-[2-(morpholin-3-yl)acetyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 696498
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CC1NCCOC1)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)CC1NCCOC1
• InChI: InChI=1S/C14H20N4O3/c1-9-16-12-7-18(6-11(12)14(20)17(9)2)13(19)5-10-8-21-4-3-15-10/h10,15H,3-8H2,1-2H3
• InChIKey: BZMWIEFXFPEVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(morpholin-3-yl)acetyl]-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2,3-dimethyl-6-[2-(morpholin-3-yl)acetyl]-5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2,3-dimethyl-6-(3-morpholinylacetyl)-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.263136
• LogD (pH = 7.4): -2.546621
• Log P: -1.974518
• 摩尔折射率: 77.0561 cm^3
• 极化性: 29.5104 Å^3
• 极化表面积: 74.24 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: -1.36
• LOG S: -1.48
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2