3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 530668
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H21N5O3/c1-12-9-17-4-3-13(12)19-5-2-6-20(8-7-19)15(23)11-21-14(22)10-18-16(21)24/h3-4,9H,2,5-8,10-11H2,1H3,(H,18,24)
• InChIKey: BPXAYHUHXORASS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 12.014074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.998669
• LogD (pH = 7.4): -1.9384854
• Log P: -1.0142031
• 摩尔折射率: 87.9413 cm^3
• 极化性: 32.995037 Å^3
• 极化表面积: 85.85 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: 1
• Log P: -0.51
• LOG S: -2.49
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 3