2-amino-7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 496723
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C15H18N4O2/c16-15-17-12-7-19(4-3-10(12)13(20)18-15)14(21)11-6-8-1-2-9(11)5-8/h1-2,8-9,11H,3-7H2,(H3,16,17,18,20)/t8-,9+,11-/m1/s1
• InChIKey: ZYAITENYQVFAKM-WCABBAIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-amino-7-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-amino-7-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37469906
• LogD (pH = 7.4): -0.36353356
• Log P: -0.3553174
• 摩尔折射率: 79.1476 cm^3
• 极化性: 29.276035 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.2
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 1