1,3-dimethyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 730577
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(Cc2sccc2)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCN(CC2)Cc2cccs2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H22N4O3S/c1-18-14(11-15(22)19(2)17(18)24)16(23)21-7-4-6-20(8-9-21)12-13-5-3-10-25-13/h3,5,10-11H,4,6-9,12H2,1-2H3
• InChIKey: ZNMDKBPGXBXBPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0050306
• LogD (pH = 7.4): -0.24855629
• Log P: 0.40453094
• 摩尔折射率: 97.1016 cm^3
• 极化性: 36.438805 Å^3
• 极化表面积: 64.17 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: 0.94
• LOG S: -2.65
• 极化表面积: 67.55 Å^2
• 可自由旋转的化学键: 3