4-(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 362352
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c([nH]nc1C)C1CC1)c1c2c(nc(c1)NCc1ccncc1)[nH]cc2
• Canonical SMILES: Cc1n[nH]c(c1c1cc(NCc2ccncc2)nc2c1cc[nH]2)C1CC1
• InChI: InChI=1S/C20H20N6/c1-12-18(19(26-25-12)14-2-3-14)16-10-17(24-20-15(16)6-9-22-20)23-11-13-4-7-21-8-5-13/h4-10,14H,2-3,11H2,1H3,(H,25,26)(H2,22,23,24)
• InChIKey: JQVDKLUXRUVEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: 4-(3-cyclopropyl-5-methyl-2H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: 4-(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)-N-(pyridin-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.681792
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.144822
• LogD (pH = 7.4): 2.4960632
• Log P: 2.501944
• 摩尔折射率: 103.6614 cm^3
• 极化性: 39.913383 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.06
• LOG S: -3.02
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5