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

• ChemBase编号: 685178
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)c1cc(c(cc1)F)C)CC2)N1CCCC1
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N1CCCC1)C(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H23FN4O/c1-13-11-15(5-6-17(13)21)20(26)25-10-7-16-18(12-25)22-14(2)23-19(16)24-8-3-4-9-24/h5-6,11H,3-4,7-10,12H2,1-2H3
• InChIKey: QERAALRRMNYQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(4-fluoro-3-methylbenzoyl)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine
• IUPAC传统名: 1-[7-(4-fluoro-3-methylbenzoyl)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidine
• 别名: 7-(4-fluoro-3-methylbenzoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3955097
• LogD (pH = 7.4): 3.5683186
• Log P: 3.5710382
• 摩尔折射率: 101.1592 cm^3
• 极化性: 36.735767 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.27
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2