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

• ChemBase编号: 709149
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)CN1CCCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)CN1CCCCCC1
• InChI: InChI=1S/C20H25N5O2/c26-18(14-24-9-3-1-2-4-10-24)25-11-7-16-17(13-25)22-19(23-20(16)27)15-6-5-8-21-12-15/h5-6,8,12H,1-4,7,9-11,13-14H2,(H,22,23,27)
• InChIKey: HMLKMXGZFWIBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(azepan-1-yl)acetyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(azepan-1-yl)acetyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(azepan-1-ylacetyl)-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: 9.039593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3977065
• LogD (pH = 7.4): -0.63460004
• Log P: -0.023253083
• 摩尔折射率: 104.0216 cm^3
• 极化性: 39.29258 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3