4-[7-(pyrrolidine-1-sulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 382238
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(N1Cc2c(c(N3CCOCC3)ncn2)CC1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCc2c(C1)ncnc2N1CCOCC1)N1CCCC1
• InChI: InChI=1S/C15H23N5O3S/c21-24(22,19-4-1-2-5-19)20-6-3-13-14(11-20)16-12-17-15(13)18-7-9-23-10-8-18/h12H,1-11H2
• InChIKey: BUUKAMHIBONKAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(pyrrolidine-1-sulfonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(pyrrolidine-1-sulfonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 4-morpholin-4-yl-7-(pyrrolidin-1-ylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.30033836
• LogD (pH = 7.4): -0.2846815
• Log P: -0.2844781
• 摩尔折射率: 91.8503 cm^3
• 极化性: 35.348667 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.95
• LOG S: -1.42
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 1