4-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)butan-1-ol

• ChemBase编号: 544929
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(NCCCCO)cc1
• Canonical SMILES: OCCCCNc1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O2/c26-14-2-1-7-20-17-6-5-16(15-23-17)18(27)24-10-4-11-25(13-12-24)19-21-8-3-9-22-19/h3,5-6,8-9,15,26H,1-2,4,7,10-14H2,(H,20,23)
• InChIKey: NICDPNYHMGBRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)butan-1-ol
• IUPAC传统名: 4-({5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-yl}amino)butan-1-ol
• 别名: 4-({5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-yl}amino)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972558
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.43082458
• LogD (pH = 7.4): 0.5595697
• Log P: 0.56149703
• 摩尔折射率: 107.1068 cm^3
• 极化性: 38.837997 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.63
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7