6-[6-hydroxy-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 630263
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(C(=O)N)cncc1N1CC(CN(Cc2cnccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cncc(n1)C(=O)N)Cc1cccnc1
• InChI: InChI=1S/C16H20N6O2/c17-16(24)14-7-19-8-15(20-14)22-5-4-21(10-13(23)11-22)9-12-2-1-3-18-6-12/h1-3,6-8,13,23H,4-5,9-11H2,(H2,17,24)
• InChIKey: NPJZGUJQOJBZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[6-hydroxy-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• 别名: 6-[6-hydroxy-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172799
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7856388
• LogD (pH = 7.4): -1.1503825
• Log P: -0.7995217
• 摩尔折射率: 89.661 cm^3
• 极化性: 33.710403 Å^3
• 极化表面积: 108.47 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: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: -1.19
• 极化表面积: 108.47 Å^2
• 可自由旋转的化学键: 4