3-[6-hydroxy-4-(3-methoxypropanoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 468261
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: N1(c2c(C#N)nccn2)CC(CN(C(=O)CCOC)CC1)O
• Canonical SMILES: COCCC(=O)N1CCN(CC(C1)O)c1nccnc1C#N
• InChI: InChI=1S/C14H19N5O3/c1-22-7-2-13(21)18-5-6-19(10-11(20)9-18)14-12(8-15)16-3-4-17-14/h3-4,11,20H,2,5-7,9-10H2,1H3
• InChIKey: XCPQYILNXYEIEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.48052
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0110811
• LogD (pH = 7.4): -1.011081
• Log P: -1.011081
• 摩尔折射率: 79.2725 cm^3
• 极化性: 29.976694 Å^3
• 极化表面积: 102.58 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: 1
• Log P: -1.04
• LOG S: -2.11
• 极化表面积: 102.58 Å^2
• 可自由旋转的化学键: 4