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

• ChemBase编号: 486599
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1cc(ncc1)N)CC2
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C18H16N6O2/c19-15-8-11(3-6-21-15)18(26)24-7-4-13-14(10-24)22-16(23-17(13)25)12-2-1-5-20-9-12/h1-3,5-6,8-9H,4,7,10H2,(H2,19,21)(H,22,23,25)
• InChIKey: SOHIYQJYYLZBEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951158
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5781631
• LogD (pH = 7.4): -0.47013044
• Log P: -0.45772713
• 摩尔折射率: 97.3771 cm^3
• 极化性: 35.25178 Å^3
• 极化表面积: 113.57 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: 2
• Log P: 0.02
• LOG S: -3.07
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 2