1,3-dimethyl-5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 740330
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2c(cncc2)C)CCC1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)CC(=O)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-12-19-6-5-14(13)22-7-4-8-23(10-9-22)16(24)11-15-17(25)21(3)18(26)20(15)2/h5-6,12,15H,4,7-11H2,1-3H3
• InChIKey: UKPGGZGGKOUPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{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: 14.183073
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3260238
• LogD (pH = 7.4): -1.2658254
• Log P: -0.341558
• 摩尔折射率: 97.2827 cm^3
• 极化性: 36.656002 Å^3
• 极化表面积: 77.06 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: 0
• Log P: -0.69
• LOG S: -2.54
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 3