2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 541766
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(C(=O)N2CCN(c3c(cncc3)C)CCC2)N)c([nH]nc1C)C
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)C(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C18H26N6O/c1-12-11-20-6-5-15(12)23-7-4-8-24(10-9-23)18(25)17(19)16-13(2)21-22-14(16)3/h5-6,11,17H,4,7-10,19H2,1-3H3,(H,21,22)
• InChIKey: KWAHYUMEYCFQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.927893
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6802437
• LogD (pH = 7.4): -1.0552785
• Log P: 0.15842734
• 摩尔折射率: 99.7038 cm^3
• 极化性: 37.153202 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.57
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 3