4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 828938
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(C(=O)c2c(c3c4c(nc(c3)N)[nH]cc4)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: Nc1cc(c2ncccc2C(=O)N2C[C@@H]3C[C@H]2CC3)c2c(n1)[nH]cc2
• InChI: InChI=1S/C19H19N5O/c20-16-9-15(13-5-7-22-18(13)23-16)17-14(2-1-6-21-17)19(25)24-10-11-3-4-12(24)8-11/h1-2,5-7,9,11-12H,3-4,8,10H2,(H3,20,22,23)/t11-,12+/m0/s1
• InChIKey: CKTHXCWGHSJDLT-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-2-pyridinyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.835907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7900885
• LogD (pH = 7.4): 1.9006765
• Log P: 1.9022979
• 摩尔折射率: 95.9854 cm^3
• 极化性: 37.604355 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.32
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2