3-[(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)(methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 428945
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2Cc3c(nc(nc3)CC)C2)C)CC1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CN(C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C15H22N4O3S/c1-3-14-16-6-11-7-19(8-13(11)17-14)15(20)9-18(2)12-4-5-23(21,22)10-12/h6,12H,3-5,7-10H2,1-2H3
• InChIKey: SXMLZZBIIAUYPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[(2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)(methyl)amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)[2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]methylamine

理论计算性质

JChem

• 摩尔折射率: 86.7999 cm^3
• 极化性: 34.22355 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1816626
• LogD (pH = 7.4): -0.9031741
• Log P: -0.8981682

Provided by Chembridge

• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: -1.42
• LOG S: -1.76