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

• ChemBase编号: 683431
• 分子式: C18H15N5O4
• 平均质量: 365.3428
• 单一同位素质量: 365.11240399
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1c(cc(nc1)O)O)CC2
• Canonical SMILES: Oc1ncc(c(c1)O)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C18H15N5O4/c24-14-7-15(25)20-8-12(14)18(27)23-6-3-11-13(9-23)21-16(22-17(11)26)10-1-4-19-5-2-10/h1-2,4-5,7-8H,3,6,9H2,(H2,20,24,25)(H,21,22,26)
• InChIKey: RWNQEPMNBGLOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4,6-dihydroxypyridine-3-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(4,6-dihydroxypyridine-3-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4,6-dihydroxypyridin-3-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: 8.585459
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.4087826
• LogD (pH = 7.4): 0.3876386
• Log P: 0.4140682
• 摩尔折射率: 96.6385 cm^3
• 极化性: 35.38566 Å^3
• 极化表面积: 128.01 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: 7
• 质子供体: 3
• Log P: -2.54
• LOG S: -1.0
• 极化表面积: 132.3 Å^2
• 可自由旋转的化学键: 2