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

• ChemBase编号: 617253
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(nc(nc2c1CCNC2)c1ccncc1)N[C@H]1[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: n1ccc(cc1)c1nc(N[C@@H]2C[C@@H]3C[C@H]2CC3)c2c(n1)CNCC2
• InChI: InChI=1S/C19H23N5/c1-2-14-9-12(1)10-16(14)22-19-15-5-8-21-11-17(15)23-18(24-19)13-3-6-20-7-4-13/h3-4,6-7,12,14,16,21H,1-2,5,8-11H2,(H,22,23,24)/t12-,14+,16+/m0/s1
• InChIKey: PCGJVUQRGDDPPE-JGGQBBKZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.312025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 9.271559E-4
• LogD (pH = 7.4): 1.7589654
• Log P: 2.5569654
• 摩尔折射率: 106.1504 cm^3
• 极化性: 36.736057 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 1.53
• LOG S: -1.84
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3