1-{3-oxo-3-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 314188
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H22N4O3S/c22-15-4-8-21(17(24)18-15)9-5-16(23)20-7-2-6-19(10-11-20)13-14-3-1-12-25-14/h1,3-4,8,12H,2,5-7,9-11,13H2,(H,18,22,24)
• InChIKey: PFTQJMLELZKOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-oxo-3-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]propyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.769349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.184868
• LogD (pH = 7.4): -0.4242285
• Log P: 0.15914428
• 摩尔折射率: 95.6836 cm^3
• 极化性: 36.438805 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.2
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 5