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

• ChemBase编号: 853118
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: N1(c2c(C#N)nccn2)CC(CN(C(=O)CC2CC2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC(C1)O)C(=O)CC1CC1
• InChI: InChI=1S/C15H19N5O2/c16-8-13-15(18-4-3-17-13)20-6-5-19(9-12(21)10-20)14(22)7-11-1-2-11/h3-4,11-12,21H,1-2,5-7,9-10H2
• InChIKey: PVTVXPXZMXWVOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.105574735
• LogD (pH = 7.4): -0.105574496
• Log P: -0.10557445
• 摩尔折射率: 80.094 cm^3
• 极化性: 30.358372 Å^3
• 极化表面积: 93.35 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: 1
• Log P: -0.16
• LOG S: -2.84
• 极化表面积: 93.35 Å^2
• 可自由旋转的化学键: 3