N-cyclopropyl-2-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

• ChemBase编号: 722963
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(c2c(nc(c1)NCc1ccncc1)[nH]cc2)c1c(C(=O)NC2CC2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1cc(NCc2ccncc2)nc2c1cc[nH]2)NC1CC1
• InChI: InChI=1S/C23H21N5O/c29-23(27-16-5-6-16)19-4-2-1-3-17(19)20-13-21(28-22-18(20)9-12-25-22)26-14-15-7-10-24-11-8-15/h1-4,7-13,16H,5-6,14H2,(H,27,29)(H2,25,26,28)
• InChIKey: ALHHFTSDAHWKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• IUPAC传统名: N-cyclopropyl-2-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide
• 别名: N-cyclopropyl-2-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.903775
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4953122
• LogD (pH = 7.4): 2.9735115
• Log P: 2.98294
• 摩尔折射率: 114.2257 cm^3
• 极化性: 44.25601 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -2.36
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6