7-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 687086
• 分子式: C17H17F2N5O2
• 平均质量: 361.3459864
• 单一同位素质量: 361.13503125
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)[C@@H]1CC(CN1)(F)F)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)[C@H]1NCC(C1)(F)F
• InChI: InChI=1S/C17H17F2N5O2/c18-17(19)6-12(21-9-17)16(26)24-5-3-11-13(8-24)22-14(23-15(11)25)10-2-1-4-20-7-10/h1-2,4,7,12,21H,3,5-6,8-9H2,(H,22,23,25)/t12-/m0/s1
• InChIKey: KYRNKAKRSUALOQ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(4,4-difluoro-L-prolyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.455364
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3302449
• LogD (pH = 7.4): -0.41775814
• Log P: -0.33993298
• 摩尔折射率: 88.88 cm^3
• 极化性: 33.33446 Å^3
• 极化表面积: 86.69 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: 2
• Log P: 0.23
• LOG S: -3.34
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2