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

• ChemBase编号: 607260
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)Cc1c3c(oc1)c(c(cc3C)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)Cc1coc2c1c(C)cc(c2C)C
• InChI: InChI=1S/C20H21N3O3/c1-11-6-12(2)18-14(9-26-19(18)13(11)3)7-17(24)23-5-4-15-16(8-23)21-10-22-20(15)25/h6,9-10H,4-5,7-8H2,1-3H3,(H,21,22,25)
• InChIKey: RAXFXVMCARKBBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(4,6,7-trimethyl-1-benzofuran-3-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9887038
• LogD (pH = 7.4): 1.984621
• Log P: 1.988766
• 摩尔折射率: 99.5321 cm^3
• 极化性: 38.010807 Å^3
• 极化表面积: 74.91 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: 2.64
• LOG S: -4.02
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 2