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

• ChemBase编号: 507028
• 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)c1ncccc1)CN(C(=O)CN1[C@@H]3C[C@H](C1)CC3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H23N5O2/c26-18(12-25-10-13-4-5-14(25)9-13)24-8-6-15-17(11-24)22-19(23-20(15)27)16-3-1-2-7-21-16/h1-3,7,13-14H,4-6,8-12H2,(H,22,23,27)/t13-,14+/m1/s1
• InChIKey: HPHDNQAHMPBNGS-KGLIPLIRSA-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-2-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-2-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-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.813853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4169364
• LogD (pH = 7.4): -0.6602477
• Log P: -0.25987065
• 摩尔折射率: 101.4588 cm^3
• 极化性: 38.57313 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: 1.51
• LOG S: -3.15
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3