7-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 854830
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)c3ncccc3)CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)C(C)C)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H20N6O2/c1-11(2)14-9-15(24-23-14)19(27)25-8-6-12-16(10-25)21-17(22-18(12)26)13-5-3-4-7-20-13/h3-5,7,9,11H,6,8,10H2,1-2H3,(H,23,24)(H,21,22,26)
• InChIKey: NMPAPOCTEZYOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-isopropyl-2H-pyrazole-3-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.652219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9783425
• LogD (pH = 7.4): 0.9581636
• Log P: 0.97934145
• 摩尔折射率: 101.5059 cm^3
• 极化性: 37.272236 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.43
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 3