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

• ChemBase编号: 698762
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: n1c2[nH]ccc2ccc1N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(c1ccc2c(n1)[nH]cc2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C15H17N5/c1-20(9-12-8-13(19-18-12)10-2-3-10)14-5-4-11-6-7-16-15(11)17-14/h4-8,10H,2-3,9H2,1H3,(H,16,17)(H,18,19)
• InChIKey: BVJGTWDYECPRAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0527
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1288068
• LogD (pH = 7.4): 2.644082
• Log P: 2.6577585
• 摩尔折射率: 79.8032 cm^3
• 极化性: 29.908957 Å^3
• 极化表面积: 60.6 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: 2
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.22
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4