1-[7-(ethanesulfonyl)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine

• ChemBase编号: 735278
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: S(=O)(=O)(N1Cc2c(c(nc(n2)C)N2CCCC2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C
• InChI: InChI=1S/C14H22N4O2S/c1-3-21(19,20)18-9-6-12-13(10-18)15-11(2)16-14(12)17-7-4-5-8-17/h3-10H2,1-2H3
• InChIKey: PLXWLFUVXDXCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(ethanesulfonyl)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine
• IUPAC传统名: 1-[7-(ethanesulfonyl)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine
• 别名: 7-(ethylsulfonyl)-2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1193501
• LogD (pH = 7.4): 1.2845976
• Log P: 1.2871716
• 摩尔折射率: 83.7045 cm^3
• 极化性: 31.900572 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2