N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 769905
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(N[C@H]3[C@H]4C[C@@H](C3)CC4)ncn2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2N[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H23N5O/c26-20(15-2-1-6-21-10-15)25-7-5-16-18(11-25)22-12-23-19(16)24-17-9-13-3-4-14(17)8-13/h1-2,6,10,12-14,17H,3-5,7-9,11H2,(H,22,23,24)/t13-,14+,17+/m0/s1
• InChIKey: DBRQTSQSKDRPJK-JJRVBVJISA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-yl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.909414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5588068
• LogD (pH = 7.4): 1.5857412
• Log P: 1.5860925
• 摩尔折射率: 100.9757 cm^3
• 极化性: 37.433105 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.94
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3