1-[2-(methylamino)pyridine-3-carbonyl]-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-6-ol

• ChemBase编号: 494584
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CC(CN(CC=C(C)C)CC1)O)c1c(nccc1)NC
• Canonical SMILES: CNc1ncccc1C(=O)N1CCN(CC(C1)O)CC=C(C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)6-8-20-9-10-21(12-14(22)11-20)17(23)15-5-4-7-19-16(15)18-3/h4-7,14,22H,8-12H2,1-3H3,(H,18,19)
• InChIKey: GGALPCRKWLZHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)pyridine-3-carbonyl]-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-[2-(methylamino)pyridine-3-carbonyl]-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-6-ol
• 别名: 1-{[2-(methylamino)pyridin-3-yl]carbonyl}-4-(3-methylbut-2-en-1-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64242136
• LogD (pH = 7.4): 1.067279
• Log P: 1.3488322
• 摩尔折射率: 94.411 cm^3
• 极化性: 34.839443 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.13
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4