7-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 422055
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H23N5O2/c26-18(12-25-10-13-3-4-15(25)8-13)24-7-5-16-17(11-24)22-19(23-20(16)27)14-2-1-6-21-9-14/h1-2,6,9,13,15H,3-5,7-8,10-12H2,(H,22,23,27)/t13-,15+/m1/s1
• InChIKey: ZBHAHQVQOMYLJM-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-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-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl}-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylacetyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.15

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.022648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.806221
• LogD (pH = 7.4): -1.0404493
• Log P: -0.50201404
• 摩尔折射率: 101.8308 cm^3
• 极化性: 38.56947 Å^3
• 极化表面积: 77.9 Å^2