N-[2-(1H-imidazol-2-yl)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase编号: 363429
• 分子式: C20H24N8O
• 平均质量: 392.45756
• 单一同位素质量: 392.20730743
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCCc2ncc[nH]2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCc1[nH]ccn1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H24N8O/c29-19(27-11-2-12-28(14-13-27)20-24-6-1-7-25-20)16-3-4-17(26-15-16)21-8-5-18-22-9-10-23-18/h1,3-4,6-7,9-10,15H,2,5,8,11-14H2,(H,21,26)(H,22,23)
• InChIKey: KXMKXTQEKOJFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-2-yl)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[2-(1H-imidazol-2-yl)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-[2-(1H-imidazol-2-yl)ethyl]-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 13.640509
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.53570956
• LogD (pH = 7.4): 0.38535655
• Log P: 0.5904589
• 摩尔折射率: 112.8983 cm^3
• 极化性: 40.86647 Å^3
• 极化表面积: 102.93 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: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.48
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6