2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 535871
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1sc(cc1)C)Cc1ccncc1)C)C
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CC1C(=O)N(C(=O)N1C)C)Cc1ccncc1
• InChI: InChI=1S/C19H22N4O3S/c1-13-4-5-15(27-13)12-23(11-14-6-8-20-9-7-14)17(24)10-16-18(25)22(3)19(26)21(16)2/h4-9,16H,10-12H2,1-3H3
• InChIKey: VNFQRSRRRRMPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.167948
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2449093
• LogD (pH = 7.4): 1.3528899
• Log P: 1.3545095
• 摩尔折射率: 101.9989 cm^3
• 极化性: 38.962933 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -1.92
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 6