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

• ChemBase编号: 469160
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C19H18N6O2/c1-2-16-21-9-13(10-22-16)19(27)25-8-5-14-15(11-25)23-17(24-18(14)26)12-3-6-20-7-4-12/h3-4,6-7,9-10H,2,5,8,11H2,1H3,(H,23,24,26)
• InChIKey: QYOOQBIYSDEDJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24248628
• LogD (pH = 7.4): 0.23743723
• Log P: 0.24746372
• 摩尔折射率: 100.4357 cm^3
• 极化性: 36.829605 Å^3
• 极化表面积: 100.44 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: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -2.9
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 3