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

• ChemBase编号: 738109
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(C(=O)NC2CC2)cc1)NCc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc(NCc2cccnc2)nc2c1cc[nH]2)NC1CC1
• InChI: InChI=1S/C23H21N5O/c29-23(27-18-7-8-18)17-5-3-16(4-6-17)20-12-21(28-22-19(20)9-11-25-22)26-14-15-2-1-10-24-13-15/h1-6,9-13,18H,7-8,14H2,(H,27,29)(H2,25,26,28)
• InChIKey: HOBMXOXQYRRANU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.691304
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3542244
• LogD (pH = 7.4): 2.9669101
• Log P: 2.98294
• 摩尔折射率: 114.2257 cm^3
• 极化性: 44.251606 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: 2.14
• LOG S: -2.52
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6