1-{4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 519101
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc(nc2c1CCN(C2)C(=O)C)c1cccnc1
• InChI: InChI=1S/C18H21N5O2/c1-12(24)22-8-5-15-16(11-22)20-17(13-3-2-6-19-9-13)21-18(15)23-7-4-14(25)10-23/h2-3,6,9,14,25H,4-5,7-8,10-11H2,1H3/t14-/m0/s1
• InChIKey: HMRONLQUGKFXJS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(pyridin-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: (3S)-1-(7-acetyl-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.829891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6775339
• LogD (pH = 7.4): 0.6971695
• Log P: 0.6974253
• 摩尔折射率: 105.1788 cm^3
• 极化性: 36.002586 Å^3
• 极化表面积: 82.45 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: 1
• Log P: -0.91
• LOG S: -2.21
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2