N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(pyridin-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 383587
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1c(nc2c(c1NCC[C@H]1[C@H]3C=C[C@H](C3)C1)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCC[C@@H]2C[C@H]3C[C@@H]2C=C3)c2c(n1)CNCC2
• InChI: InChI=1S/C21H25N5/c1-2-17(12-22-7-1)20-25-19-13-23-8-6-18(19)21(26-20)24-9-5-16-11-14-3-4-15(16)10-14/h1-4,7,12,14-16,23H,5-6,8-11,13H2,(H,24,25,26)/t14-,15+,16-/m1/s1
• InChIKey: CGALOKUOEZCIRZ-OWCLPIDISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2932621
• LogD (pH = 7.4): 2.056758
• Log P: 2.850502
• 摩尔折射率: 116.7528 cm^3
• 极化性: 40.18971 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.71
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5