5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 687575
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=c1[nH]cc(c(=O)[nH]1)C(=O)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H18N4O3S/c20-13-12(9-16-15(22)17-13)14(21)19-5-2-4-18(6-7-19)10-11-3-1-8-23-11/h1,3,8-9H,2,4-7,10H2,(H2,16,17,20,22)
• InChIKey: DFSQCKSBMYLLSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.017898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5458522
• LogD (pH = 7.4): -0.7933605
• Log P: -0.42863944
• 摩尔折射率: 86.0772 cm^3
• 极化性: 32.779842 Å^3
• 极化表面积: 81.75 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: -0.16
• LOG S: -2.81
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3