2-(pyridin-3-yl)-7-{spiro[2.3]hexane-1-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 523716
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C1C3(C1)CCC3)CC2
• Canonical SMILES: O=C(C1CC21CCC2)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c24-17-13-4-8-23(18(25)14-9-19(14)5-2-6-19)11-15(13)21-16(22-17)12-3-1-7-20-10-12/h1,3,7,10,14H,2,4-6,8-9,11H2,(H,21,22,24)
• InChIKey: UXJSDHIBLWNWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-7-{spiro[2.3]hexane-1-carbonyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(pyridin-3-yl)-7-{spiro[2.3]hexane-1-carbonyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-3-yl-7-(spiro[2.3]hex-1-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.951112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4860934
• LogD (pH = 7.4): 0.4772724
• Log P: 0.48794448
• 摩尔折射率: 93.0713 cm^3
• 极化性: 35.20335 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.69
• LOG S: -3.1
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2