5-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile

• ChemBase编号: 458962
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(C(=O)N2CC(CN(Cc3c(nccc3)N)CC2)O)[nH]cc(c1)C#N
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)N1CCN(CC(C1)O)Cc1cccnc1N
• InChI: InChI=1S/C17H20N6O2/c18-7-12-6-15(21-8-12)17(25)23-5-4-22(10-14(24)11-23)9-13-2-1-3-20-16(13)19/h1-3,6,8,14,21,24H,4-5,9-11H2,(H2,19,20)
• InChIKey: JPXRYYXTXCKILJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-{4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepane-1-carbonyl}-1H-pyrrole-3-carbonitrile
• 别名: 5-({4-[(2-aminopyridin-3-yl)methyl]-6-hydroxy-1,4-diazepan-1-yl}carbonyl)-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 11.149546
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7012191
• LogD (pH = 7.4): -0.4734103
• Log P: -0.38366342
• 摩尔折射率: 94.7699 cm^3
• 极化性: 35.0375 Å^3
• 极化表面积: 122.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.53
• LOG S: -1.95
• 极化表面积: 122.27 Å^2
• 可自由旋转的化学键: 3