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

• ChemBase编号: 761005
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H19N5O2/c28-20(11-14-12-24-17-6-2-1-5-15(14)17)27-10-8-16-19(13-27)25-21(26-22(16)29)18-7-3-4-9-23-18/h1-7,9,12,24H,8,10-11,13H2,(H,25,26,29)
• InChIKey: BMSKAVZXCYOQQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1H-indol-3-yl)acetyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(1H-indol-3-yl)acetyl]-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(1H-indol-3-ylacetyl)-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: 8.691445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4583181
• LogD (pH = 7.4): 1.4400566
• Log P: 1.4591914
• 摩尔折射率: 109.286 cm^3
• 极化性: 42.2332 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.73
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3