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

• ChemBase编号: 436826
• 分子式: C23H18N4O2
• 平均质量: 382.41462
• 单一同位素质量: 382.14297584
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C(c1cccc2c1cccc2)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C23H18N4O2/c28-22-19-10-13-27(14-20(19)25-21(26-22)16-8-11-24-12-9-16)23(29)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,11-12H,10,13-14H2,(H,25,26,28)
• InChIKey: CQLAPYNJJBHQFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(naphthalene-1-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(naphthalene-1-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(1-naphthoyl)-2-(4-pyridinyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9789622
• LogD (pH = 7.4): 1.9741722
• Log P: 1.9838905
• 摩尔折射率: 110.9703 cm^3
• 极化性: 42.481113 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: 2.13
• LOG S: -3.81
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2