2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 716121
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: C1(=S)N[C@H](CC(=O)N(Cc2ncccc2)CC(C)C)C[C@H](N1)C
• Canonical SMILES: CC(CN(C(=O)C[C@@H]1C[C@@H](C)NC(=S)N1)Cc1ccccn1)C
• InChI: InChI=1S/C17H26N4OS/c1-12(2)10-21(11-14-6-4-5-7-18-14)16(22)9-15-8-13(3)19-17(23)20-15/h4-7,12-13,15H,8-11H2,1-3H3,(H2,19,20,23)/t13-,15+/m1/s1
• InChIKey: CJWXHBUCHVNDBS-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinan-4-yl]-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-isobutyl-2-[(4S*,6R*)-6-methyl-2-thioxohexahydropyrimidin-4-yl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.20137
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5084593
• LogD (pH = 7.4): 1.5259185
• Log P: 1.526146
• 摩尔折射率: 95.9896 cm^3
• 极化性: 37.71424 Å^3
• 极化表面积: 57.26 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: 2
• 质子供体: 2
• Log P: 1.71
• LOG S: -1.8
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6